Pa5Ga6BiPt6

High-Entropy Materials HEA

MP-ID: mp-3294120 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Pa5Ga6BiPt6

MP-ID

mp-3294120

Elements

Sites

Density

13.7579

g/cm³

Volume

356.42

Å³

Cell a

7.0043

Cell b

7.0892

Cell c

8.3219

α Angle

90.00

β Angle

90.00

γ Angle

120.40

Space Group

Amm2

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
10.63	8.3219	1.3	(0,0,1)
14.49	6.1147	2.9	(0,1,0)
14.49	6.1143	2.9	(1,-1,0)
14.66	6.0414	9.1	(1,0,0)
21.35	4.1610	18.6	(0,0,2)
25.12	3.5446	20.4	(1,-2,0)
25.43	3.5020	26.8	(1,1,0)
25.44	3.5018	26.8	(2,-1,0)
25.90	3.4401	3.5	(0,1,-2)
25.90	3.4400	3.5	(0,1,2)
25.90	3.4400	3.6	(1,-1,2)
25.90	3.4400	3.5	(1,-1,-2)
26.00	3.4268	3.5	(1,0,-2)
26.00	3.4268	3.5	(1,0,2)
29.21	3.0573	16.8	(0,2,0)
29.21	3.0572	16.7	(2,-2,0)
29.57	3.0207	23.7	(2,0,0)
33.20	2.6983	51.6	(1,-2,2)
33.20	2.6983	51.6	(1,-2,-2)
33.44	2.6794	41.6	(1,1,-2)
33.44	2.6793	41.6	(1,1,2)
33.44	2.6793	41.8	(2,-1,-2)
33.45	2.6793	41.8	(2,-1,2)
36.47	2.4638	63.7	(0,2,-2)

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Energy Properties

Formation Energy/atom

-0.84704

eV/atom

Energy/atom

-46.42289

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-46.4229

eV/atom

Volume/atom

19.80

Å³

c/a Ratio

1.1881

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5661

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004390

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

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

1.3833

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.819%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3099

smaller = more stable mixing

VEC

6.385

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.929

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9008

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkyy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294120

Reference Citation

The crystal structure and related material properties of Pa5Ga6BiPt6 were obtained from the Materials Project database (MP-ID: mp-3294120, 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_Pa5Ga6BiPt6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.00429959
_cell_length_b   7.08921287
_cell_length_c   8.32193264
_cell_angle_alpha   90.00084699
_cell_angle_beta   90.00006519
_cell_angle_gamma   120.39811446
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pa5Ga6BiPt6
_chemical_formula_sum   'Pa5 Ga6 Bi1 Pt6'
_cell_volume   356.41936979
_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
  Pa  Pa0  1  0.41674441  0.41755398  0.24990569  1.0
  Pa  Pa1  1  0.57504465  0.99744707  0.75009810  1.0
  Pa  Pa2  1  0.42504448  0.42254562  0.75009494  1.0
  Pa  Pa3  1  0.99998695  0.58118193  0.24990881  1.0
  Pa  Pa4  1  0.58329307  0.00085312  0.24989999  1.0
  Ga  Ga5  1  0.24281347  0.99996718  0.00034815  1.0
  Ga  Ga6  1  0.24279273  0.99996317  0.49966030  1.0
  Ga  Ga7  1  0.99994853  0.24420129  0.49983155  1.0
  Ga  Ga8  1  0.99994470  0.24421184  0.00017715  1.0
  Ga  Ga9  1  0.75726546  0.75742466  0.00036186  1.0
  Ga  Ga10  1  0.75728472  0.75743650  0.49964649  1.0
  Bi  Bi11  1  0.99992204  0.59706998  0.75004050  1.0
  Pt  Pt12  1  0.65844336  0.32339100  0.49146241  1.0
  Pt  Pt13  1  0.00016850  0.01166291  0.75004110  1.0
  Pt  Pt14  1  0.65843067  0.32338190  0.00853774  1.0
  Pt  Pt15  1  0.34134128  0.66482315  0.00857089  1.0
  Pt  Pt16  1  0.34134097  0.66482932  0.49144616  1.0
  Pt  Pt17  1  0.00019103  0.99205640  0.24996817  1.0

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