Ta2FeOs

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-864764 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ta2FeOs

MP-ID

mp-864764

Elements

Sites

Density

16.3626

g/cm³

Volume

61.70

Å³

Cell a

4.4354

Cell b

4.4354

Cell c

4.4354

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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 11)

2θ	d (Å)	I	hkl
24.58	3.6215	10.8	(1,1,1)
28.46	3.1363	4.3	(1,1,0)
40.68	2.2177	100.0	(2,1,1)
48.11	1.8913	5.7	(2,2,1)
50.40	1.8107	1.3	(2,2,2)
58.89	1.5682	16.9	(2,2,0)
64.79	1.4390	2.5	(3,1,1)
66.68	1.4026	1.7	(3,2,1)
74.04	1.2804	34.4	(3,3,2)
79.38	1.2072	1.9	(3,3,1)
88.09	1.1089	11.4	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.26960

eV/atom

Energy/atom

-11.12741

eV/atom

Energy above Hull

0.0049

eV/atom

Uncorrected Energy

-11.1274

eV/atom

Volume/atom

15.42

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.7321

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.028070

μB/Å³

Elastic Properties

K_VRH

247.114

GPa

G_VRH

83.080

GPa

Young's Modulus E

224.123

GPa

Poisson Ratio ν

0.349

Pugh Ratio K/G

2.974

Vickers Hardness Est.

4.414

GPa

Ductility

Brittle

Anisotropy

0.161

Lame λ

191.727

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

0.8463

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.060%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2888

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.870

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.465

Family

Ta-rich Multi-Component

Matrix Element

Ta · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1610

Homogeneous Poisson ν

0.3490

Debye Temperature

302.9

Sound Velocity

2,533.0

m/s

Homogeneity

0.3490

Related Tasks

Related computation task IDs (6)

aaachvko aaacvwbj aaadulte aaaemcwy aaaesdup aaafxejh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-864764

Reference Citation

The crystal structure and related material properties of Ta2FeOs were obtained from the Materials Project database (MP-ID: mp-864764, 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_Ta2FeOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43539138
_cell_length_b   4.43539138
_cell_length_c   4.43539138
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2FeOs
_chemical_formula_sum   'Ta2 Fe1 Os1'
_cell_volume   61.69938649
_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
  Ta  Ta1  1  0.50000100  0.50000100  0.50000100  1.0
  Fe  Fe2  1  0.25000100  0.25000100  0.25000100  1.0
  Os  Os3  1  0.75000000  0.75000000  0.75000000  1.0

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