Cr2ReW

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1095835 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Cr2ReW

MP-ID

mp-1095835

Elements

Sites

Density

1.3332

g/cm³

Volume

590.41

Å³

Cell a

9.8447

Cell b

9.8447

Cell c

9.8447

α Angle

133.74

β Angle

117.54

γ Angle

81.16

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
11.84	7.4771	60.1	(1,1,-1)
12.89	6.8704	100.0	(1,0,-1)
17.37	5.1042	7.5	(1,-1,1)
21.07	4.2156	9.6	(0,2,-2)
21.20	4.1901	32.3	(2,1,-2)
21.69	4.0972	18.0	(1,-2,1)
23.00	3.8676	13.3	(1,-1,-1)
23.80	3.7386	12.2	(2,2,-2)
25.94	3.4352	19.7	(2,0,-2)
27.54	3.2386	10.2	(0,3,-2)
28.97	3.0826	4.5	(2,-2,0)
29.62	3.0161	4.2	(1,3,-3)
31.39	2.8499	7.3	(3,-1,-1)
32.09	2.7896	11.4	(3,2,-3)
33.33	2.6880	10.3	(3,1,-3)
35.16	2.5521	4.0	(2,-2,2)
35.32	2.5409	8.8	(2,-1,-2)
36.04	2.4924	4.2	(3,3,-3)
36.71	2.4479	4.9	(2,3,-4)
37.23	2.4153	6.8	(1,-3,3)
37.60	2.3924	13.3	(2,-3,2)
37.83	2.3784	4.6	(4,0,-2)
39.34	2.2902	6.5	(3,0,-3)
39.62	2.2746	4.0	(3,-2,-1)

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Energy Properties

Formation Energy/atom

4.52398

eV/atom

Energy/atom

-28.95729

eV/atom

Energy above Hull

4.5240

eV/atom

Uncorrected Energy

-6.6532

eV/atom

Volume/atom

147.60

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.018630

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.500

Element Family

3d-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

2.5744

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.797%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2858

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.665

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

Cr-rich Multi-Component

Matrix Element

Cr · 0.500

Related Tasks

Related computation task IDs (2)

aaaduuwl aaaeggyn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095835

Reference Citation

The crystal structure and related material properties of Cr2ReW were obtained from the Materials Project database (MP-ID: mp-1095835, 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_Cr2ReW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.84467240
_cell_length_b   9.84467240
_cell_length_c   9.84467240
_cell_angle_alpha   133.73509165
_cell_angle_beta   117.54082508
_cell_angle_gamma   81.15826739
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2ReW
_chemical_formula_sum   'Cr2 Re1 W1'
_cell_volume   590.41105133
_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  0.27735000  0.00000000  0.27735000  1.0
  Cr  Cr1  1  0.72265000  0.00000000  0.72265000  1.0
  Re  Re2  1  0.50000000  0.00000000  0.50000000  1.0
  W  W3  1  0.00000000  0.00000000  0.00000000  1.0

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