Pa3Sb4Os2Pt

High-Entropy Materials HEA

MP-ID: mp-3294776 · Space group: I-42d (#122)

Materials Project API

Basic Information

Formula

Pa3Sb4Os2Pt

MP-ID

mp-3294776

Elements

Sites

Density

12.9140

g/cm³

Volume

451.51

Å³

Cell a

8.3711

Cell b

8.3711

Cell c

8.3711

α Angle

109.11

β Angle

109.11

γ Angle

110.20

Space Group

I-42d

Point Group

-42m

Crystal System

Tetragonal

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
22.48	3.9549	38.8	(2,-1,0)
22.64	3.9280	15.1	(1,1,-2)
22.64	3.9280	5.0	(0,2,-1)
25.96	3.4329	16.3	(0,0,2)
26.14	3.4095	22.8	(2,0,-2)
29.08	3.0704	13.6	(1,-1,2)
29.12	3.0662	10.0	(2,-1,-2)
29.12	3.0662	3.3	(1,-2,-1)
29.45	3.0331	12.0	(2,1,-2)
34.60	2.5924	95.1	(1,0,-3)
34.70	2.5848	100.0	(2,0,-3)
34.88	2.5723	97.8	(2,1,-3)
37.03	2.4274	1.2	(2,-2,2)
41.60	2.1711	53.6	(1,-1,3)
41.72	2.1652	53.0	(3,-1,-3)
42.07	2.1476	55.2	(3,1,-3)
43.84	2.0649	5.2	(1,1,-4)
43.84	2.0649	5.2	(4,-2,-1)
43.99	2.0585	21.2	(4,-1,-2)
45.89	1.9774	14.4	(2,0,-4)
45.89	1.9774	14.4	(4,-2,-2)
46.22	1.9640	2.8	(2,2,-4)
46.22	1.9640	8.4	(2,2,0)
47.79	1.9032	6.3	(1,0,-4)

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Energy Properties

Formation Energy/atom

-0.68784

eV/atom

Energy/atom

-49.77299

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-49.7730

eV/atom

Volume/atom

22.58

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1953

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000430

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sb · 0.400

Element Family

PostTransition-Noble

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2799

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6407

J/mol·K

Ω Parameter

3.8817

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.857%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2966

smaller = more stable mixing

VEC

6.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

4.877

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9232

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflye

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294776

Reference Citation

The crystal structure and related material properties of Pa3Sb4Os2Pt were obtained from the Materials Project database (MP-ID: mp-3294776, 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_Pa3Sb4Os2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.37107340
_cell_length_b   8.37107297
_cell_length_c   8.37107391
_cell_angle_alpha   109.10629407
_cell_angle_beta   109.10629540
_cell_angle_gamma   110.20356171
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pa3Sb4Os2Pt
_chemical_formula_sum   'Pa6 Sb8 Os4 Pt2'
_cell_volume   451.51094145
_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
  Pa  Pa0  1  0.87917876  0.25000000  0.12917876  1.0
  Pa  Pa1  1  0.62082124  0.75000000  0.37082124  1.0
  Pa  Pa2  1  0.25000000  0.12082124  0.87082124  1.0
  Pa  Pa3  1  0.75000000  0.37917876  0.62917876  1.0
  Pa  Pa4  1  0.12500000  0.87500000  0.25000000  1.0
  Pa  Pa5  1  0.37500000  0.62500000  0.75000000  1.0
  Sb  Sb6  1  0.67313524  0.50113066  0.99760764  1.0
  Sb  Sb7  1  0.49647698  0.99886934  0.67200558  1.0
  Sb  Sb8  1  0.00352302  0.67552860  0.50239236  1.0
  Sb  Sb9  1  0.82686476  0.82447140  0.82799442  1.0
  Sb  Sb10  1  0.49886934  0.99647698  0.17200558  1.0
  Sb  Sb11  1  0.17552860  0.50352302  0.00239236  1.0
  Sb  Sb12  1  0.00113066  0.17313524  0.49760764  1.0
  Sb  Sb13  1  0.32447140  0.32686476  0.32799442  1.0
  Os  Os14  1  0.37778776  0.25000000  0.62778776  1.0
  Os  Os15  1  0.12221224  0.75000000  0.87221224  1.0
  Os  Os16  1  0.25000000  0.62221224  0.37221224  1.0
  Os  Os17  1  0.75000000  0.87778776  0.12778776  1.0
  Pt  Pt18  1  0.62500000  0.37500000  0.25000000  1.0
  Pt  Pt19  1  0.87500000  0.12500000  0.75000000  1.0

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