TaCr2Re

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1097518 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

TaCr2Re

MP-ID

mp-1097518

Elements

Sites

Density

0.9891

g/cm³

Volume

790.99

Å³

Cell a

10.5725

Cell b

10.5725

Cell c

10.5725

α Angle

127.01

β Angle

118.67

γ Angle

85.31

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
9.98	8.8621	100.0	(0,1,-1)
11.38	7.7753	37.8	(1,1,-1)
16.44	5.3924	16.9	(1,-1,1)
18.81	4.7165	3.4	(1,-1,-1)
19.00	4.6719	24.2	(1,2,-2)
20.04	4.4310	21.3	(0,2,-2)
21.34	4.1635	10.2	(2,-1,-1)
22.04	4.0326	4.8	(2,0,-2)
22.88	3.8876	7.8	(2,2,-2)
25.08	3.5501	3.5	(2,-2,0)
25.43	3.5025	12.0	(1,-2,2)
26.86	3.3192	5.9	(3,0,-2)
27.62	3.2294	5.5	(3,-1,-1)
28.30	3.1535	9.1	(1,3,-3)
29.78	2.9999	2.3	(3,1,-3)
29.90	2.9883	7.9	(2,3,-3)
30.26	2.9540	7.7	(0,3,-3)
31.82	2.8120	3.9	(2,-3,1)
33.23	2.6962	3.0	(2,-2,2)
34.20	2.6215	3.2	(4,0,-2)
34.61	2.5918	2.7	(3,3,-3)
35.23	2.5474	5.1	(1,-3,3)
35.56	2.5243	2.9	(4,1,-3)
35.87	2.5035	2.9	(1,2,-4)

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Energy Properties

Formation Energy/atom

4.49670

eV/atom

Energy/atom

-28.29059

eV/atom

Energy above Hull

4.6773

eV/atom

Uncorrected Energy

-6.3500

eV/atom

Volume/atom

197.75

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.9997

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.012640

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

1.8235

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.538%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1428

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.165

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)

aaacygdn aaadrxzp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1097518

Reference Citation

The crystal structure and related material properties of TaCr2Re were obtained from the Materials Project database (MP-ID: mp-1097518, 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_TaCr2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.57248410
_cell_length_b   10.57248410
_cell_length_c   10.57248410
_cell_angle_alpha   127.01162986
_cell_angle_beta   118.66731149
_cell_angle_gamma   85.31370546
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCr2Re
_chemical_formula_sum   'Ta1 Cr2 Re1'
_cell_volume   790.98982253
_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  0.00000000  0.00000000  1.0
  Cr  Cr1  1  0.00000000  0.23999100  0.23999100  1.0
  Cr  Cr2  1  0.00000000  0.76000900  0.76000900  1.0
  Re  Re3  1  0.00000000  0.50000000  0.50000000  1.0

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