Ca3CrN3

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-8670 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Ca3CrN3

MP-ID

mp-8670

Elements

Sites

Density

3.2711

g/cm³

Volume

217.52

Å³

Cell a

5.0287

Cell b

6.6376

Cell c

6.6375

α Angle

100.94

β Angle

90.00

γ Angle

90.00

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
17.32	5.1194	8.2	(0,1,-1)
21.03	4.2248	1.2	(0,1,1)
22.33	3.9812	13.1	(1,1,0)
22.33	3.9812	13.1	(1,0,1)
27.37	3.2585	6.4	(0,2,0)
27.37	3.2584	6.4	(0,0,2)
28.20	3.1646	5.3	(0,2,-1)
28.20	3.1645	5.3	(0,1,-2)
32.75	2.7346	72.6	(1,2,0)
32.75	2.7346	72.6	(1,0,2)
32.98	2.7157	16.2	(0,2,1)
32.98	2.7156	16.2	(0,1,2)
33.46	2.6784	20.0	(1,2,-1)
33.46	2.6783	20.0	(1,1,-2)
35.06	2.5597	50.0	(0,2,-2)
35.71	2.5143	100.0	(2,0,0)
37.64	2.3895	9.3	(1,2,1)
37.64	2.3895	9.3	(1,1,2)
39.50	2.2812	8.3	(1,2,-2)
39.95	2.2568	1.8	(2,1,-1)
41.24	2.1893	3.7	(0,3,-1)
41.24	2.1892	3.7	(0,1,-3)
41.57	2.1724	1.0	(0,3,0)
41.57	2.1723	1.0	(0,0,3)

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Energy Properties

Formation Energy/atom

-1.09551

eV/atom

Energy/atom

-10.17757

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.1776

eV/atom

Volume/atom

15.54

Å³

c/a Ratio

1.3199

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9973

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.009180

μB/Å³

Elastic Properties

K_VRH

85.654

GPa

G_VRH

51.840

GPa

Young's Modulus E

129.412

GPa

Poisson Ratio ν

0.248

Pugh Ratio K/G

1.652

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.071

Lame λ

51.094

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.429

Element Family

Alkali-AlkEarth

Solute Fraction

0.571

Interstitial Fraction

0.429

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0042

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3493

J/mol·K

Ω Parameter

0.0660

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.929%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9527

smaller = more stable mixing

VEC

3.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-103.246

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnfqg aaadrfgr aaaelovk aaaeuddq aaafsqee

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8670

Reference Citation

The crystal structure and related material properties of Ca3CrN3 were obtained from the Materials Project database (MP-ID: mp-8670, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ca3CrN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02865830
_cell_length_b   6.63762845
_cell_length_c   6.63746274
_cell_angle_alpha   100.93789993
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3CrN3
_chemical_formula_sum   'Ca6 Cr2 N6'
_cell_volume   217.52289262
_cell_formula_units_Z   2
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  0.25000000  0.40208971  0.16743375  1.0
  Ca  Ca1  1  0.75000000  0.10705932  0.89293922  1.0
  Ca  Ca2  1  0.75000000  0.16740827  0.40209152  1.0
  Ca  Ca3  1  0.25000000  0.89293775  0.10706439  1.0
  Ca  Ca4  1  0.75000000  0.59791667  0.83256959  1.0
  Ca  Ca5  1  0.25000000  0.83258828  0.59790222  1.0
  Cr  Cr6  1  0.75000000  0.69442098  0.30558280  1.0
  Cr  Cr7  1  0.25000000  0.30558142  0.69441454  1.0
  N  N8  1  0.75000000  0.43543290  0.18006368  1.0
  N  N9  1  0.25000000  0.12584583  0.87415965  1.0
  N  N10  1  0.75000000  0.87415923  0.12583509  1.0
  N  N11  1  0.25000000  0.18003508  0.43543635  1.0
  N  N12  1  0.25000000  0.56455513  0.81993185  1.0
  N  N13  1  0.75000000  0.81997043  0.56457536  1.0

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