Ta2FeMo

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-979267 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ta2FeMo

MP-ID

mp-979267

Elements

Sites

Density

13.8938

g/cm³

Volume

61.39

Å³

Cell a

4.4233

Cell b

4.4246

Cell c

4.4246

α Angle

60.12

β Angle

60.11

γ Angle

60.11

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
24.61	3.6180	2.1	(0,0,1)
24.61	3.6180	2.1	(0,1,0)
24.61	3.6168	2.1	(1,0,0)
24.67	3.6092	2.2	(1,1,1)
28.51	3.1313	38.2	(0,1,1)
28.51	3.1310	38.2	(1,1,0)
28.51	3.1310	38.2	(1,0,1)
40.71	2.2162	100.0	(0,1,-1)
40.72	2.2158	99.9	(1,0,-1)
40.72	2.2158	99.9	(1,-1,0)
40.79	2.2123	99.5	(1,2,1)
40.79	2.2123	99.5	(1,1,2)
40.80	2.2117	99.4	(2,1,1)
50.45	1.8090	8.6	(0,0,2)
50.45	1.8090	8.6	(0,2,0)
50.47	1.8084	8.6	(2,0,0)
50.58	1.8046	8.6	(2,2,2)
59.00	1.5657	33.3	(0,2,2)
59.00	1.5655	33.3	(2,2,0)
59.00	1.5655	33.3	(2,0,2)
66.75	1.4014	3.9	(1,2,-1)
66.75	1.4014	3.9	(1,-1,2)
66.76	1.4012	3.9	(1,-1,-2)
66.76	1.4012	3.9	(1,-2,-1)

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Energy Properties

Formation Energy/atom

-0.16480

eV/atom

Energy/atom

-10.92718

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.4865

eV/atom

Volume/atom

15.35

Å³

c/a Ratio

1.0003

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

231.554

GPa

G_VRH

107.068

GPa

Young's Modulus E

278.308

GPa

Poisson Ratio ν

0.300

Pugh Ratio K/G

2.163

Vickers Hardness Est.

9.486

GPa

Ductility

Brittle

Anisotropy

0.383

Lame λ

160.175

GPa

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

3.0490

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.864%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2736

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Ta-rich Multi-Component

Matrix Element

Ta · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3830

Homogeneous Poisson ν

0.3000

Debye Temperature

371.3

Sound Velocity

3,100.6

m/s

Homogeneity

0.3000

Related Tasks

Related computation task IDs (5)

aaadoaur aaadwoae aaaegugd aaaetgxc aaafizkr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979267

Reference Citation

The crystal structure and related material properties of Ta2FeMo were obtained from the Materials Project database (MP-ID: mp-979267, 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_Ta2FeMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42331705
_cell_length_b   4.42463287
_cell_length_c   4.42462978
_cell_angle_alpha   60.11743680
_cell_angle_beta   60.11478228
_cell_angle_gamma   60.11437822
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2FeMo
_chemical_formula_sum   'Ta2 Fe1 Mo1'
_cell_volume   61.39351903
_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  0.00009909  0.00009242  0.00009170  1.0
  Ta  Ta1  1  0.49991018  0.49990343  0.49990860  1.0
  Fe  Fe2  1  0.24999904  0.24999821  0.24999472  1.0
  Mo  Mo3  1  0.74999569  0.75000794  0.75000598  1.0

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