Cr3AsC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079324 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Cr3AsC

MP-ID

mp-1079324

Elements

Sites

Density

7.0787

g/cm³

Volume

113.97

Å³

Cell a

5.3376

Cell b

5.3376

Cell c

7.4656

α Angle

90.00

β Angle

90.00

γ Angle

147.60

Space Group

Cmcm

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
17.30	5.1257	1.9	(1,-1,0)
23.84	3.7328	6.7	(0,0,2)
29.61	3.0174	12.5	(1,-1,2)
31.27	2.8601	2.5	(1,0,0)
33.55	2.6708	16.2	(1,0,1)
37.09	2.4240	1.4	(2,-2,1)
39.70	2.2703	59.4	(1,0,2)
40.16	2.2452	60.3	(2,-1,0)
40.29	2.2386	48.1	(1,-1,3)
42.02	2.1501	100.0	(2,-1,1)
42.80	2.1128	80.9	(2,-2,2)
48.49	1.8774	55.4	(1,0,3)
48.79	1.8664	24.0	(0,0,4)
53.64	1.7086	2.6	(3,-3,0)
54.32	1.6888	6.8	(3,-2,0)
55.09	1.6670	5.5	(2,-1,3)
55.15	1.6655	16.7	(3,-3,1)
55.81	1.6472	4.8	(3,-2,1)
59.10	1.5630	2.0	(1,0,4)
59.50	1.5536	4.2	(3,-3,2)
60.14	1.5387	11.9	(3,-2,2)
61.46	1.5087	6.0	(2,-2,4)
62.35	1.4892	22.9	(1,1,0)
64.98	1.4353	9.4	(2,-1,4)

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Energy Properties

Formation Energy/atom

-0.07149

eV/atom

Energy/atom

-8.64354

eV/atom

Energy above Hull

0.0619

eV/atom

Uncorrected Energy

-8.6435

eV/atom

Volume/atom

11.40

Å³

c/a Ratio

1.3987

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0394

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.026670

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.600

Element Family

3d-TM

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.6181

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.146%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3647

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.280

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.658

Family

Interstitial Alloy

Matrix Element

Cr · 0.600

Related Tasks

Related computation task IDs (5)

aaadnamw aaadsbwh aaadyszs aaaeuaov aaafxdbg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079324

Reference Citation

The crystal structure and related material properties of Cr3AsC were obtained from the Materials Project database (MP-ID: mp-1079324, 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_Cr3AsC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33759638
_cell_length_b   5.33759638
_cell_length_c   7.46558300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   147.59899210
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3AsC
_chemical_formula_sum   'Cr6 As2 C2'
_cell_volume   113.97029004
_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
  Cr  Cr0  1  0.62298900  0.37701100  0.44808800  1.0
  Cr  Cr1  1  0.37701100  0.62298900  0.55191200  1.0
  Cr  Cr2  1  0.62298900  0.37701100  0.05191200  1.0
  Cr  Cr3  1  0.37701100  0.62298900  0.94808800  1.0
  Cr  Cr4  1  0.96099500  0.03900500  0.25000000  1.0
  Cr  Cr5  1  0.03900500  0.96099500  0.75000000  1.0
  As  As6  1  0.26232000  0.73768000  0.25000000  1.0
  As  As7  1  0.73768000  0.26232000  0.75000000  1.0
  C  C8  1  0.00000000  0.00000000  0.50000000  1.0
  C  C9  1  0.00000000  0.00000000  0.00000000  1.0

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