Ca2CrN3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1029550 · Space group: Cmce (#64)

Materials Project API

Basic Information

Formula

Ca2CrN3

MP-ID

mp-1029550

Elements

Sites

Density

3.4988

g/cm³

Volume

330.65

Å³

Cell a

5.8868

Cell b

5.8868

Cell c

11.6137

α Angle

90.00

β Angle

90.00

γ Angle

124.76

Space Group

Cmce

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
15.26	5.8068	4.9	(0,0,0,2)
17.00	5.2159	31.2	(1,-1,0,0)
22.92	3.8804	6.6	(1,-1,0,2)
23.95	3.7163	18.8	(1,0,-1,2)
28.72	3.1086	7.3	(1,-1,0,3)
29.56	3.0223	12.2	(1,0,-1,3)
30.80	2.9034	28.4	(0,0,0,4)
31.46	2.8435	24.7	(2,-1,-1,1)
32.81	2.7293	95.6	(1,1,-2,0)
34.25	2.6178	100.0	(2,-1,-1,2)
34.39	2.6080	1.2	(2,-2,0,0)
35.27	2.5446	23.5	(2,-2,0,1)
35.38	2.5369	1.8	(1,-1,0,4)
36.08	2.4893	45.4	(1,0,-1,4)
36.37	2.4700	1.2	(1,1,-2,2)
37.18	2.4182	1.2	(2,0,-2,0)
37.82	2.3790	21.5	(2,-2,0,2)
38.01	2.3674	2.0	(2,0,-2,1)
38.51	2.3377	10.0	(2,-1,-1,3)
41.76	2.1629	3.9	(2,-2,0,3)
42.61	2.1219	24.2	(1,-1,0,5)
43.21	2.0938	3.1	(1,0,-1,5)
43.88	2.0633	9.9	(2,-1,-1,4)
44.16	2.0510	10.4	(2,0,-2,3)

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Energy Properties

Formation Energy/atom

-1.12166

eV/atom

Energy/atom

-10.54436

eV/atom

Energy above Hull

0.0393

eV/atom

Uncorrected Energy

-10.5444

eV/atom

Volume/atom

13.78

Å³

c/a Ratio

1.9728

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9273

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011880

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.0622

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.841%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9362

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-103.686

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.492

Family

Interstitial Alloy

Matrix Element

N · 0.500

Related Tasks

Related computation task IDs (4)

aaacgpdg aaaclsyv aaadrphf aaagazbj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029550

Reference Citation

The crystal structure and related material properties of Ca2CrN3 were obtained from the Materials Project database (MP-ID: mp-1029550, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Ca2CrN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88679425
_cell_length_b   5.88679425
_cell_length_c   11.61366427
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   124.75774528
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CrN3
_chemical_formula_sum   'Ca8 Cr4 N12'
_cell_volume   330.65225526
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.54799423  0.45200577  0.64426824  1.0
  Ca  Ca1  1  0.45200577  0.54799423  0.35573176  1.0
  Ca  Ca2  1  0.95200577  0.04799423  0.14426824  1.0
  Ca  Ca3  1  0.04799423  0.95200577  0.85573176  1.0
  Ca  Ca4  1  0.86048625  0.13951375  0.57667130  1.0
  Ca  Ca5  1  0.13951375  0.86048625  0.42332870  1.0
  Ca  Ca6  1  0.63951375  0.36048625  0.07667130  1.0
  Ca  Ca7  1  0.36048625  0.63951375  0.92332870  1.0
  Cr  Cr8  1  0.74809706  0.25190294  0.83823543  1.0
  Cr  Cr9  1  0.25190294  0.74809706  0.16176457  1.0
  Cr  Cr10  1  0.75190294  0.24809706  0.33823543  1.0
  Cr  Cr11  1  0.24809706  0.75190294  0.66176457  1.0
  N  N12  1  0.84292593  0.15707407  0.96299990  1.0
  N  N13  1  0.15707407  0.84292593  0.03700010  1.0
  N  N14  1  0.65707407  0.34292593  0.46299990  1.0
  N  N15  1  0.34292593  0.65707407  0.53700010  1.0
  N  N16  1  0.58357724  0.41642276  0.86574305  1.0
  N  N17  1  0.41642276  0.58357724  0.13425695  1.0
  N  N18  1  0.91642276  0.08357724  0.36574305  1.0
  N  N19  1  0.08357724  0.91642276  0.63425695  1.0
  N  N20  1  0.54645014  0.95354986  0.75000000  1.0
  N  N21  1  0.95354986  0.54645014  0.25000000  1.0
  N  N22  1  0.45354986  0.04645014  0.25000000  1.0
  N  N23  1  0.04645014  0.45354986  0.75000000  1.0

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