Ta6Pt5Rh

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293577 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Ta6Pt5Rh

MP-ID

mp-3293577

Elements

Sites

Density

18.5997

g/cm³

Volume

193.20

Å³

Cell a

13.8630

Cell b

2.8100

Cell c

4.9596

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

Point Group

mm2

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
6.38	13.8630	6.6	(1,0,0)
12.77	6.9315	1.7	(2,0,0)
19.00	4.6697	1.6	(1,0,1)
36.76	2.4448	1.2	(0,1,1)
36.82	2.4410	23.5	(1,0,2)
37.35	2.4077	32.1	(1,1,1)
38.56	2.3349	35.2	(2,0,2)
38.98	2.3105	87.6	(6,0,0)
39.07	2.3056	86.0	(2,1,1)
41.32	2.1850	58.1	(3,0,2)
41.80	2.1610	100.0	(3,1,1)
44.95	2.0167	23.1	(4,0,2)
45.40	1.9978	57.3	(4,1,1)
49.30	1.8484	9.9	(5,0,2)
49.72	1.8338	13.7	(5,1,1)
59.76	1.5475	6.1	(7,0,2)
60.13	1.5389	8.6	(7,1,1)
65.51	1.4249	37.8	(0,1,3)
65.74	1.4204	7.4	(8,0,2)
66.09	1.4138	18.3	(8,1,1)
66.56	1.4050	18.5	(0,2,0)
68.97	1.3616	1.6	(3,1,3)
72.20	1.3085	11.4	(9,0,2)
72.53	1.3032	19.9	(9,1,1)

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Energy Properties

Formation Energy/atom

-0.66136

eV/atom

Energy/atom

-48.42184

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-48.4218

eV/atom

Volume/atom

16.10

Å³

c/a Ratio

0.3578

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0052

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ta · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9184

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6358

J/mol·K

Ω Parameter

0.3738

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.908%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3900

smaller = more stable mixing

VEC

7.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-54.784

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8360

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkeb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293577

Reference Citation

The crystal structure and related material properties of Ta6Pt5Rh were obtained from the Materials Project database (MP-ID: mp-3293577, 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_Ta6Pt5Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.86301538
_cell_length_b   2.80998498
_cell_length_c   4.95954786
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta6Pt5Rh
_chemical_formula_sum   'Ta6 Pt5 Rh1'
_cell_volume   193.19851718
_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  0.25000000  0.00000000  0.99200294  1.0
  Ta  Ta1  1  0.08552470  0.00000000  0.34517308  1.0
  Ta  Ta2  1  0.41447530  0.00000000  0.34517308  1.0
  Ta  Ta3  1  0.58164648  0.00000000  0.65753137  1.0
  Ta  Ta4  1  0.91835352  0.00000000  0.65753137  1.0
  Ta  Ta5  1  0.75000000  0.00000000  0.00152672  1.0
  Pt  Pt6  1  0.58375335  0.50000100  0.15901087  1.0
  Pt  Pt7  1  0.91624665  0.50000100  0.15901087  1.0
  Pt  Pt8  1  0.75000000  0.50000100  0.50234782  1.0
  Pt  Pt9  1  0.08357547  0.50000100  0.84346159  1.0
  Pt  Pt10  1  0.41642453  0.50000100  0.84346159  1.0
  Rh  Rh11  1  0.25000000  0.50000100  0.49377471  1.0

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