Ta8V3TcOs4

High-Entropy Materials HEA

MP-ID: mp-3296640 · Space group: Pmmm (#47)

Materials Project API

Basic Information

Formula

Ta8V3TcOs4

MP-ID

mp-3296640

Elements

Sites

Density

16.1444

g/cm³

Volume

252.95

Å³

Cell a

6.3060

Cell b

4.4797

Cell c

8.9544

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
24.37	3.6520	14.9	(1,1,0)
24.38	3.6507	7.5	(1,0,2)
24.38	3.6507	7.5	(1,0,-2)
28.18	3.1668	8.0	(0,1,2)
28.30	3.1530	4.0	(2,0,0)
40.26	2.2399	50.4	(0,2,0)
40.29	2.2386	50.3	(0,0,4)
40.37	2.2344	100.0	(2,1,2)
40.37	2.2344	100.0	(2,1,-2)
47.63	1.9092	2.7	(1,2,2)
47.63	1.9092	2.7	(1,2,-2)
47.65	1.9086	2.7	(1,1,4)
47.65	1.9086	2.7	(1,1,-4)
47.80	1.9029	2.7	(3,1,0)
47.80	1.9027	1.3	(3,0,2)
47.80	1.9027	1.3	(3,0,-2)
49.95	1.8260	1.8	(2,2,0)
58.27	1.5834	34.2	(0,2,4)
58.55	1.5765	16.9	(4,0,0)
64.09	1.4531	1.2	(1,3,0)
64.23	1.4501	1.1	(3,2,2)
64.23	1.4501	1.1	(3,2,-2)
64.24	1.4499	1.2	(3,1,4)
64.24	1.4499	1.2	(3,1,-4)

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Energy Properties

Formation Energy/atom

-0.44176

eV/atom

Energy/atom

-42.24857

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.2486

eV/atom

Volume/atom

15.81

Å³

c/a Ratio

1.4200

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.6244

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006420

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

1.1803

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8131

J/mol·K

Ω Parameter

1.2240

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.061%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2921

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.314

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8514

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahforw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296640

Reference Citation

The crystal structure and related material properties of Ta8V3TcOs4 were obtained from the Materials Project database (MP-ID: mp-3296640, 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_Ta8V3TcOs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.30603112
_cell_length_b   4.47971374
_cell_length_c   8.95439694
_cell_angle_alpha   90.00000000
_cell_angle_beta   89.99986660
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta8V3TcOs4
_chemical_formula_sum   'Ta8 V3 Tc1 Os4'
_cell_volume   252.95467803
_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  0.00198600  0.75000100  0.12500799  1.0
  Ta  Ta1  1  0.49800192  0.75000100  0.12500775  1.0
  Ta  Ta2  1  0.00057267  0.25000000  0.37645751  1.0
  Ta  Ta3  1  0.49942822  0.25000000  0.37645669  1.0
  Ta  Ta4  1  0.50058092  0.75000100  0.62498993  1.0
  Ta  Ta5  1  0.99941831  0.75000100  0.62498989  1.0
  Ta  Ta6  1  0.49943879  0.25000000  0.87354613  1.0
  Ta  Ta7  1  0.00057488  0.25000000  0.87354605  1.0
  V  V8  1  0.24999612  0.75000100  0.37391558  1.0
  V  V9  1  0.75000158  0.25000000  0.62500046  1.0
  V  V10  1  0.25000201  0.75000100  0.87607300  1.0
  Tc  Tc11  1  0.74999746  0.25000000  0.12501230  1.0
  Os  Os12  1  0.24999759  0.25000000  0.12501374  1.0
  Os  Os13  1  0.74999839  0.75000100  0.37490306  1.0
  Os  Os14  1  0.25000305  0.25000000  0.62498295  1.0
  Os  Os15  1  0.75000208  0.75000100  0.87509995  1.0

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