YbPa3(SbPt2)2

High-Entropy Materials HEA

MP-ID: mp-3296559 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

YbPa3(SbPt2)2

MP-ID

mp-3296559

Elements

Sites

Density

14.2683

g/cm³

Volume

439.92

Å³

Cell a

7.6310

Cell b

7.6310

Cell c

7.5574

α Angle

90.00

β Angle

90.00

γ Angle

91.61

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
11.71	7.5574	1.4	(0,0,1)
16.20	5.4710	15.8	(1,-1,0)
16.51	5.3687	1.2	(1,0,1)
16.66	5.3199	8.4	(1,1,0)
23.32	3.8140	7.6	(2,0,0)
28.71	3.1092	1.2	(1,-1,2)
32.74	2.7355	7.6	(2,-2,0)
33.38	2.6843	39.4	(2,0,2)
33.70	2.6599	4.9	(2,2,0)
34.88	2.5722	2.0	(2,-2,1)
35.22	2.5479	96.5	(2,-1,2)
35.68	2.5167	100.0	(2,1,2)
35.79	2.5091	2.3	(2,2,1)
36.95	2.4327	36.5	(3,-1,0)
37.31	2.4099	1.3	(3,0,1)
37.60	2.3922	35.1	(3,1,0)
37.60	2.3921	6.2	(1,0,3)
38.89	2.3157	3.1	(3,-1,1)
39.38	2.2882	3.4	(1,-1,3)
39.51	2.2807	5.8	(3,1,1)
39.58	2.2768	2.4	(1,1,3)
42.16	2.1435	6.8	(3,-2,0)
43.32	2.0888	6.1	(3,2,0)
44.28	2.0455	3.0	(3,-1,2)

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Energy Properties

Formation Energy/atom

-1.07998

eV/atom

Energy/atom

-53.52608

eV/atom

Energy above Hull

0.0104

eV/atom

Uncorrected Energy

-53.5261

eV/atom

Volume/atom

22.00

Å³

c/a Ratio

0.9904

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0062

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

Pt · 0.400

Element Family

5d-TM

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

274.2085

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.962%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4171

smaller = more stable mixing

VEC

9.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.064

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9232

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoot

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296559

Reference Citation

The crystal structure and related material properties of YbPa3(SbPt2)2 were obtained from the Materials Project database (MP-ID: mp-3296559, 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_YbPa3(SbPt2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.63103941
_cell_length_b   7.63103941
_cell_length_c   7.55739101
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   91.60506983
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbPa3(SbPt2)2
_chemical_formula_sum   'Yb2 Pa6 Sb4 Pt8'
_cell_volume   439.91508222
_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
  Yb  Yb0  1  0.84172257  0.15827743  0.00000000  1.0
  Yb  Yb1  1  0.15827743  0.84172257  0.00000000  1.0
  Pa  Pa2  1  0.68617068  0.68617068  0.00000000  1.0
  Pa  Pa3  1  0.34590386  0.34590386  0.50000000  1.0
  Pa  Pa4  1  0.81551751  0.18448249  0.50000000  1.0
  Pa  Pa5  1  0.65409614  0.65409614  0.50000000  1.0
  Pa  Pa6  1  0.31382932  0.31382932  0.00000000  1.0
  Pa  Pa7  1  0.18448249  0.81551751  0.50000000  1.0
  Sb  Sb8  1  0.50000000  0.00000000  0.75466857  1.0
  Sb  Sb9  1  0.50000000  0.00000000  0.24533143  1.0
  Sb  Sb10  1  0.00000000  0.50000000  0.75466857  1.0
  Sb  Sb11  1  0.00000000  0.50000000  0.24533143  1.0
  Pt  Pt12  1  0.86794891  0.86794891  0.71615565  1.0
  Pt  Pt13  1  0.13205109  0.13205109  0.71615565  1.0
  Pt  Pt14  1  0.62785149  0.37214851  0.77249689  1.0
  Pt  Pt15  1  0.62785149  0.37214851  0.22750311  1.0
  Pt  Pt16  1  0.37214851  0.62785149  0.22750311  1.0
  Pt  Pt17  1  0.13205109  0.13205109  0.28384435  1.0
  Pt  Pt18  1  0.86794891  0.86794891  0.28384435  1.0
  Pt  Pt19  1  0.37214851  0.62785149  0.77249689  1.0

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