Ta6Tc5B6Pt

High-Entropy Materials HEA

MP-ID: mp-3294331 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Ta6Tc5B6Pt

MP-ID

mp-3294331

Elements

Sites

Density

13.6512

g/cm³

Volume

446.58

Å³

Cell a

3.1718

Cell b

9.0244

Cell c

15.6019

α Angle

89.54

β Angle

90.00

γ Angle

90.00

Space Group

P2/m

Point Group

2/m

Crystal System

Monoclinic

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
9.80	9.0241	6.8	(0,1,0)
11.29	7.8386	3.8	(0,1,1)
11.34	7.8007	3.2	(0,0,2)
15.07	5.8783	6.0	(0,1,-2)
19.63	4.5214	9.5	(0,1,3)
19.77	4.4904	2.7	(0,1,-3)
20.53	4.3253	2.3	(0,2,-1)
22.80	3.9004	6.9	(0,0,4)
24.80	3.5907	7.2	(0,1,4)
24.94	3.5699	19.9	(0,1,-4)
28.13	3.1718	18.1	(1,0,0)
29.86	2.9924	2.7	(1,1,0)
30.17	2.9624	20.0	(0,2,4)
30.21	2.9580	41.5	(0,3,1)
30.23	2.9563	7.6	(0,1,5)
30.31	2.9493	12.5	(0,3,-1)
30.38	2.9418	11.7	(0,1,-5)
30.40	2.9403	7.4	(1,1,1)
30.41	2.9392	20.5	(0,2,-4)
30.42	2.9382	41.6	(1,0,2)
30.43	2.9374	16.8	(1,1,-1)
31.80	2.8141	8.5	(0,3,2)
31.97	2.7991	13.6	(0,3,-2)
32.01	2.7963	33.5	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.70664

eV/atom

Energy/atom

-29.42553

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.4255

eV/atom

Volume/atom

12.40

Å³

c/a Ratio

4.9189

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0045

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ta · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2488

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3825

J/mol·K

Ω Parameter

1.8603

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.652%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2522

smaller = more stable mixing

VEC

4.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.891

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9008

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflhb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294331

Reference Citation

The crystal structure and related material properties of Ta6Tc5B6Pt were obtained from the Materials Project database (MP-ID: mp-3294331, 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_Ta6Tc5B6Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17184214
_cell_length_b   9.02441132
_cell_length_c   15.60193203
_cell_angle_alpha   89.54353910
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta6Tc5B6Pt
_chemical_formula_sum   'Ta12 Tc10 B12 Pt2'
_cell_volume   446.57565687
_cell_formula_units_Z   2
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  0.80419107  0.49444239  1.0
  Ta  Ta1  1  0.00000000  0.19580893  0.50555761  1.0
  Ta  Ta2  1  0.00000000  0.30501832  0.00788198  1.0
  Ta  Ta3  1  0.00000000  0.69498168  0.99211802  1.0
  Ta  Ta4  1  0.00000000  0.51498094  0.59531953  1.0
  Ta  Ta5  1  0.00000000  0.48501906  0.40468047  1.0
  Ta  Ta6  1  0.00000000  0.01589839  0.90656631  1.0
  Ta  Ta7  1  0.00000000  0.98410161  0.09343369  1.0
  Ta  Ta8  1  0.00000000  0.67254319  0.20593049  1.0
  Ta  Ta9  1  0.00000000  0.32745681  0.79406951  1.0
  Ta  Ta10  1  0.00000000  0.18891986  0.29632441  1.0
  Ta  Ta11  1  0.00000000  0.81108014  0.70367559  1.0
  Tc  Tc12  1  0.50000000  0.71976725  0.35718061  1.0
  Tc  Tc13  1  0.50000000  0.28023275  0.64281939  1.0
  Tc  Tc14  1  0.50000000  0.21365496  0.14316992  1.0
  Tc  Tc15  1  0.50000000  0.78634504  0.85683008  1.0
  Tc  Tc16  1  0.50000000  0.51869531  0.09538565  1.0
  Tc  Tc17  1  0.50000000  0.48130469  0.90461435  1.0
  Tc  Tc18  1  0.50000000  0.01938411  0.40366036  1.0
  Tc  Tc19  1  0.50000000  0.98061589  0.59633964  1.0
  Tc  Tc20  1  0.50000000  0.56870457  0.73202750  1.0
  Tc  Tc21  1  0.50000000  0.43129543  0.26797250  1.0
  B  B22  1  0.50000000  0.60584501  0.49446462  1.0
  B  B23  1  0.50000000  0.39415499  0.50553538  1.0
  B  B24  1  0.50000000  0.10531568  0.00422744  1.0
  B  B25  1  0.50000000  0.89468432  0.99577256  1.0
  B  B26  1  0.00000000  0.61172277  0.83259883  1.0
  B  B27  1  0.00000000  0.38827723  0.16740117  1.0
  B  B28  1  0.00000000  0.11267811  0.66095452  1.0
  B  B29  1  0.00000000  0.88732189  0.33904548  1.0
  B  B30  1  0.50000000  0.71470437  0.60070491  1.0
  B  B31  1  0.50000000  0.28529563  0.39929509  1.0
  B  B32  1  0.50000000  0.21905725  0.90158170  1.0
  B  B33  1  0.50000000  0.78094275  0.09841830  1.0
  Pt  Pt34  1  0.50000000  0.06706676  0.76716643  1.0
  Pt  Pt35  1  0.50000000  0.93293324  0.23283357  1.0

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