Ta24GaAs6P

High-Entropy Materials HEA

MP-ID: mp-3296290 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ta24GaAs6P

MP-ID

mp-3296290

Elements

Sites

Density

14.8687

g/cm³

Volume

546.45

Å³

Cell a

10.3068

Cell b

10.2816

Cell c

5.1566

α Angle

90.14

β Angle

89.88

γ Angle

89.99

Space Group

Point Group

Crystal System

Triclinic

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
12.16	7.2799	3.4	(1,1,0)
12.16	7.2782	3.0	(1,-1,0)
24.39	3.6491	6.7	(2,0,1)
24.42	3.6453	5.5	(0,2,-1)
24.45	3.6412	5.9	(2,0,-1)
24.45	3.6400	3.6	(2,2,0)
24.46	3.6391	4.1	(2,-2,0)
24.48	3.6361	6.9	(0,2,1)
25.97	3.4308	1.3	(1,2,1)
27.37	3.2582	1.1	(3,-1,0)
31.30	2.8576	1.3	(0,3,-1)
31.32	2.8563	2.3	(3,0,-1)
32.46	2.7580	19.8	(3,-1,1)
32.48	2.7563	9.8	(3,1,1)
32.51	2.7544	7.9	(1,-3,1)
32.52	2.7532	8.9	(3,1,-1)
32.52	2.7530	20.2	(1,3,-1)
32.55	2.7509	20.7	(3,-1,-1)
32.58	2.7488	18.9	(1,3,1)
32.60	2.7468	8.0	(1,-3,-1)
34.80	2.5783	12.5	(0,0,2)
35.89	2.5019	40.9	(3,-2,1)
35.92	2.5002	55.0	(2,-3,1)
35.93	2.4993	58.3	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.39901

eV/atom

Energy/atom

-40.23945

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.2395

eV/atom

Volume/atom

17.08

Å³

c/a Ratio

0.5003

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0026

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ta · 0.750

Element Family

5d-TM

Solute Fraction

0.250

Interstitial Fraction

0.031

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7462

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.2042

J/mol·K

Ω Parameter

7.7931

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.439%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2817

smaller = more stable mixing

VEC

4.563

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.143

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5383

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoek

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296290

Reference Citation

The crystal structure and related material properties of Ta24GaAs6P were obtained from the Materials Project database (MP-ID: mp-3296290, 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_Ta24GaAs6P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.30675762
_cell_length_b   10.28163807
_cell_length_c   5.15664050
_cell_angle_alpha   90.14461300
_cell_angle_beta   89.87700270
_cell_angle_gamma   89.98657426
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta24GaAs6P
_chemical_formula_sum   'Ta24 Ga1 As6 P1'
_cell_volume   546.44799168
_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  0.90600309  0.58825539  0.01826171  1.0
  Ta  Ta1  1  0.09480503  0.41269121  0.01725416  1.0
  Ta  Ta2  1  0.91377249  0.40491919  0.51765450  1.0
  Ta  Ta3  1  0.08853815  0.59482984  0.51752797  1.0
  Ta  Ta4  1  0.59925882  0.91410737  0.47824720  1.0
  Ta  Ta5  1  0.40567054  0.08516050  0.48140148  1.0
  Ta  Ta6  1  0.59082302  0.09327649  0.98527771  1.0
  Ta  Ta7  1  0.41110753  0.90775693  0.98442605  1.0
  Ta  Ta8  1  0.84915215  0.00845336  0.73335409  1.0
  Ta  Ta9  1  0.14951670  0.99037385  0.73754807  1.0
  Ta  Ta10  1  0.49327519  0.35061183  0.23533030  1.0
  Ta  Ta11  1  0.50988976  0.64888789  0.23705333  1.0
  Ta  Ta12  1  0.64944975  0.49213935  0.76420703  1.0
  Ta  Ta13  1  0.35289200  0.50803625  0.76394590  1.0
  Ta  Ta14  1  0.00003463  0.14730266  0.26842529  1.0
  Ta  Ta15  1  0.98105722  0.85467787  0.26090482  1.0
  Ta  Ta16  1  0.29133815  0.19379428  0.99217183  1.0
  Ta  Ta17  1  0.71017462  0.80924282  0.99530311  1.0
  Ta  Ta18  1  0.30687015  0.79191772  0.49270581  1.0
  Ta  Ta19  1  0.69642998  0.20609355  0.48848906  1.0
  Ta  Ta20  1  0.20926174  0.30203977  0.50406174  1.0
  Ta  Ta21  1  0.79065123  0.69412037  0.51062906  1.0
  Ta  Ta22  1  0.19418774  0.71098444  0.01045523  1.0
  Ta  Ta23  1  0.80434249  0.28934120  0.00486901  1.0
  Ga  Ga24  1  0.20085241  0.98359515  0.23512500  1.0
  As  As25  1  0.48591188  0.29176917  0.73371282  1.0
  As  As26  1  0.51754664  0.70858501  0.73541239  1.0
  As  As27  1  0.70773913  0.48355631  0.26573374  1.0
  As  As28  1  0.29434732  0.51550919  0.26565600  1.0
  As  As29  1  0.01769473  0.20518840  0.77070329  1.0
  As  As30  1  0.98495573  0.79456440  0.76389077  1.0
  P  P31  1  0.79244899  0.01822025  0.23026051  1.0

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