Ta2CrW

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1095944 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Ta2CrW

MP-ID

mp-1095944

Elements

Sites

Density

1.1892

g/cm³

Volume

834.65

Å³

Cell a

10.6859

Cell b

10.6859

Cell c

10.6859

α Angle

125.11

β Angle

118.45

γ Angle

87.05

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
9.90	8.9347	100.0	(1,0,0)
10.64	8.3134	6.0	(0,1,0)
11.42	7.7480	36.9	(1,1,-1)
12.09	7.3192	4.6	(0,0,1)
16.21	5.4677	17.2	(1,-1,1)
16.66	5.3206	4.6	(1,1,0)
19.00	4.6705	23.9	(2,1,-1)
19.40	4.5746	1.6	(1,2,-1)
19.43	4.5682	3.3	(1,0,1)
19.87	4.4674	21.5	(2,0,0)
20.59	4.3135	1.4	(0,1,1)
22.96	3.8740	7.6	(2,2,-2)
25.10	3.5483	12.3	(2,-1,1)
25.39	3.5086	1.7	(2,1,0)
26.02	3.4240	1.6	(2,2,-1)
28.23	3.1610	9.2	(3,1,-1)
28.54	3.1277	1.3	(2,0,1)
29.97	2.9818	7.9	(3,2,-2)
30.00	2.9782	7.8	(3,0,0)
32.76	2.7339	3.1	(2,-2,2)
34.73	2.5827	2.7	(3,3,-3)
34.80	2.5781	5.3	(3,-1,1)
36.48	2.4627	2.1	(2,-2,-2)
37.90	2.3742	7.7	(1,-2,-2)

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Energy Properties

Formation Energy/atom

4.92119

eV/atom

Energy/atom

-35.98501

eV/atom

Energy above Hull

4.9481

eV/atom

Uncorrected Energy

-6.7124

eV/atom

Volume/atom

208.66

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9980

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.002390

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ta · 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

10.7664

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.267%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3554

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

Ta-rich Multi-Component

Matrix Element

Ta · 0.500

Related Tasks

Related computation task IDs (2)

aaadrwnc aaaedvtg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095944

Reference Citation

The crystal structure and related material properties of Ta2CrW were obtained from the Materials Project database (MP-ID: mp-1095944, 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_Ta2CrW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.68589806
_cell_length_b   10.68589806
_cell_length_c   10.68589806
_cell_angle_alpha   125.10527075
_cell_angle_beta   118.44894345
_cell_angle_gamma   87.05048778
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2CrW
_chemical_formula_sum   'Ta2 Cr1 W1'
_cell_volume   834.65489902
_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
  Ta  Ta0  1  0.00000000  0.26542800  0.26542800  1.0
  Ta  Ta1  1  0.00000000  0.73457200  0.73457200  1.0
  Cr  Cr2  1  0.00000000  0.00000000  0.00000000  1.0
  W  W3  1  0.00000000  0.50000000  0.50000000  1.0

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