CrMoW2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1095987 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

CrMoW2

MP-ID

mp-1095987

Elements

Sites

Density

1.0911

g/cm³

Volume

784.69

Å³

Cell a

10.4710

Cell b

10.4710

Cell c

10.4710

α Angle

125.25

β Angle

118.36

γ Angle

87.01

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
10.09	8.7635	100.0	(0,1,-1)
10.88	8.1331	2.4	(1,0,-1)
11.65	7.5946	36.8	(1,1,-1)
12.35	7.1666	1.8	(1,-1,0)
16.52	5.3646	17.1	(1,-1,1)
17.01	5.2123	1.8	(2,0,-1)
18.43	4.8149	1.9	(1,-1,-1)
19.39	4.5789	23.6	(1,2,-2)
19.83	4.4782	1.3	(1,-2,1)
20.27	4.3817	21.3	(0,2,-2)
21.05	4.2199	5.5	(2,-1,-1)
21.86	4.0665	2.5	(2,0,-2)
23.43	3.7973	7.5	(2,2,-2)
24.85	3.5833	1.9	(2,-2,0)
25.59	3.4812	12.1	(1,-2,2)
26.87	3.3181	3.1	(3,0,-2)
27.52	3.2407	2.9	(3,-1,-1)
28.80	3.0994	9.0	(1,3,-3)
29.97	2.9816	1.2	(3,1,-3)
30.59	2.9230	7.7	(2,3,-3)
30.60	2.9212	7.7	(0,3,-3)
31.72	2.8211	2.1	(2,-3,1)
33.41	2.6823	3.0	(2,-2,2)
34.41	2.6062	1.7	(4,0,-2)

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Energy Properties

Formation Energy/atom

4.71158

eV/atom

Energy/atom

-31.25865

eV/atom

Energy above Hull

4.7118

eV/atom

Uncorrected Energy

-6.8948

eV/atom

Volume/atom

196.17

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6629

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000840

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

W · 0.500

Element Family

5d-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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.496%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2861

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.474

Family

W-rich Multi-Component

Matrix Element

W · 0.500

Related Tasks

Related computation task IDs (2)

aaadrqey aaadwvcv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095987

Reference Citation

The crystal structure and related material properties of CrMoW2 were obtained from the Materials Project database (MP-ID: mp-1095987, 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_CrMoW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.47097376
_cell_length_b   10.47097376
_cell_length_c   10.47097376
_cell_angle_alpha   125.24703168
_cell_angle_beta   118.36119310
_cell_angle_gamma   87.01174838
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrMoW2
_chemical_formula_sum   'Cr1 Mo1 W2'
_cell_volume   784.68701396
_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
  Cr  Cr0  1  0.00000000  0.00000000  0.00000000  1.0
  Mo  Mo1  1  0.00000000  0.50000000  0.50000000  1.0
  W  W2  1  0.00000000  0.26921700  0.26921700  1.0
  W  W3  1  0.00000000  0.73078300  0.73078300  1.0

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