CaN

CaN is a metallic, thermodynamically unstable inorganic compound known for its extensive variety of theoretically predicted structural arrangements.

CaN
Crystal structure of CaN
Ground-state structure · Materials Project
Overview

About CaN

CaN is a metallic inorganic compound that has garnered significant interest in computational materials science due to the vast array of structural configurations documented across multiple databases. Its metallic nature suggests interesting electronic properties that distinguish it from typical insulating nitrides.

Because this material sits above the thermodynamic hull, it is considered inherently unstable under standard conditions. This makes it a challenging subject for experimental synthesis, yet its structural diversity provides a rich landscape for theoretical investigations into high-pressure phases and metastable bonding environments.

At a glance

Key Properties

Cross-validated computational properties for CaN, aggregated across 4 databases.

Band Gap

Metallic / not reported

Energy Above Hull

0.398 eV/atom
Best (lowest) across sources

Stability

Above hull
2 DFT sources

Structures

245
4 databases, 34 space groups
Validation

Cross-Source DFT Agreement

How well independent DFT databases agree on the thermodynamics of CaN. Tight agreement means computed properties can be trusted without re-running calculations.

Agreement Score

1.00 / 1.00
Trust tier: medium

Hull Spread

0.000 eV
EAH spread across sources

Sources Compared

2
jarvis, materials_project

Space Group Consensus

All match
Synthesis

Synthesis Routes

Literature-extracted synthesis procedures targeting CaN.

Sol Gel
Procedure available · ceder_sol_gel
Sol Gel
Procedure available · ceder_sol_gel
Sol Gel
Procedure available · ceder_sol_gel
Sol Gel
Procedure available · ceder_sol_gel
Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Uses

Applications

Where CaN is used.

Theoretical materials researchHigh-pressure phase studiesComputational structural modeling
Reference

Frequently Asked Questions

Common questions about CaN, answered from cross-validated data.

What is CaN?

CaN is a metallic, thermodynamically unstable inorganic compound known for its extensive variety of theoretically predicted structural arrangements.

More questions
What is CaN used for?
CaN is used in theoretical materials research, high-pressure phase studies, and computational structural modeling.
What is the band gap of CaN?
CaN is computed to be metallic (no band gap) in the reported DFT structures.
Is CaN a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is CaN thermodynamically stable?
CaN has a lowest energy above hull of 0.398 eV/atom (above hull).
How many polymorphs of CaN are known?
245 structures of CaN are reported across 4 databases, spanning 34 distinct space groups.
How is CaN synthesized?
Literature-reported routes for CaN include sol gel, solid state (10 procedures documented).
What elements does CaN contain?
CaN contains Ca and N (2 elements).
Where does the data for CaN come from?
CaN data is cross-referenced from latticegraph.
Comparison

How It Compares

As a unique metallic compound with no direct structural siblings in this specific dataset, CaN serves as an outlier that highlights the complexity of calcium-nitrogen bonding. Its existence primarily within theoretical structural databases underscores its role as a model system for exploring non-equilibrium phases in binary metal-nitrogen systems.

Data sources & attribution
  • latticegraph — Lattice Graph Materials Intelligence Platform

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