VCrMo2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1096206 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

VCrMo2

MP-ID

mp-1096206

Elements

Sites

Density

0.9562

g/cm³

Volume

511.96

Å³

Cell a

9.3928

Cell b

9.3928

Cell c

9.3928

α Angle

135.19

β Angle

114.64

γ Angle

82.74

Space Group

Immm

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
10.75	8.2336	3.0	(0,1,-1)
12.56	7.0488	62.4	(1,1,-1)
13.87	6.3842	100.0	(1,0,-1)
15.15	5.8498	1.4	(1,-1,0)
17.49	5.0717	1.6	(1,-1,1)
19.72	4.5015	1.5	(2,0,-1)
21.59	4.1168	2.0	(0,2,-2)
22.39	3.9711	3.6	(2,-1,0)
22.63	3.9287	31.6	(2,1,-2)
24.87	3.5803	12.5	(1,-1,-1)
25.27	3.5244	12.0	(2,2,-2)
27.12	3.2879	3.4	(1,-2,2)
27.95	3.1921	18.4	(2,0,-2)
28.74	3.1059	2.0	(3,0,-1)
29.21	3.0574	2.8	(2,-2,1)
31.91	2.8049	4.4	(1,-3,2)
32.63	2.7445	2.1	(0,3,-3)
33.16	2.7015	1.4	(3,-1,-1)
34.18	2.6235	10.7	(3,2,-3)
35.40	2.5358	2.8	(2,-2,2)
35.75	2.5116	9.4	(3,1,-3)
37.13	2.4217	2.9	(3,-2,0)
37.70	2.3861	4.7	(1,-3,3)
38.19	2.3567	9.1	(2,-3,2)

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Energy Properties

Formation Energy/atom

4.14839

eV/atom

Energy/atom

-16.17833

eV/atom

Energy above Hull

4.1992

eV/atom

Uncorrected Energy

-5.9599

eV/atom

Volume/atom

127.99

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.3708

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.022210

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mo · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

43.8911

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.354%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2577

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.519

Family

Mo-rich Multi-Component

Matrix Element

Mo · 0.500

Related Tasks

Related computation task IDs (2)

aaaduxrs aaaefqan

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1096206

Reference Citation

The crystal structure and related material properties of VCrMo2 were obtained from the Materials Project database (MP-ID: mp-1096206, 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_VCrMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.39282847
_cell_length_b   9.39282847
_cell_length_c   9.39282847
_cell_angle_alpha   135.18756530
_cell_angle_beta   114.63936631
_cell_angle_gamma   82.74282468
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCrMo2
_chemical_formula_sum   'V1 Cr1 Mo2'
_cell_volume   511.96432874
_cell_formula_units_Z   1
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
  V  V0  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr1  1  0.50000000  0.00000000  0.50000000  1.0
  Mo  Mo2  1  0.78495300  0.00000000  0.78495300  1.0
  Mo  Mo3  1  0.21504700  0.00000000  0.21504700  1.0

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