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YbPa2Sb4Pt3

High-Entropy Materials HEA

MP-ID: mp-3297746 · Space group: I-42d (#122)

Basic Information

Formula
YbPa2Sb4Pt3
MP-ID
mp-3297746
Elements
4
Sites
20
Density
12.3635
g/cm³
Volume
458.64
ų
Cell a
8.4148
Å
Cell b
8.4148
Å
Cell c
8.4148
Å
α Angle
109.74
°
β Angle
109.74
°
γ Angle
108.93
°
Space Group
I-42d
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.86 6.8818 1.3 (1,0,-1)
22.34 3.9799 12.5 (1,1,-2)
22.45 3.9600 45.8 (2,-1,0)
25.89 3.4409 23.1 (2,0,-2)
26.03 3.4238 9.8 (0,0,2)
28.89 3.0901 8.8 (2,1,-2)
29.13 3.0654 9.6 (2,-1,-2)
29.16 3.0623 12.4 (1,-1,2)
34.43 2.6048 100.0 (2,1,-3)
34.56 2.5955 80.3 (2,0,-3)
34.63 2.5900 45.9 (1,0,-3)
34.63 2.5900 45.9 (3,-2,0)
36.75 2.4454 1.1 (2,2,-2)
41.36 2.1828 48.9 (3,1,-3)
41.63 2.1697 26.6 (3,-1,-3)
41.63 2.1697 26.6 (3,-1,1)
41.71 2.1654 45.4 (1,-1,3)
43.66 2.0731 5.4 (2,1,-4)
43.66 2.0731 16.3 (4,-1,-2)
43.77 2.0684 2.0 (1,1,-4)
43.77 2.0684 6.1 (1,1,2)
45.59 1.9899 9.8 (2,2,-4)
45.83 1.9800 3.5 (2,0,-4)
45.83 1.9800 24.4 (4,-2,0)
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Energy Properties

Formation Energy/atom
-1.04282
eV/atom
Energy/atom
-45.79580
eV/atom
Energy above Hull
0.0087
eV/atom
Uncorrected Energy
-45.7958
eV/atom
Volume/atom
22.93
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.0001
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.004360
μB/ų

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
159.9500
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.894%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3849
smaller = more stable mixing
VEC
8.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.097
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9232
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297746
Reference Citation

The crystal structure and related material properties of YbPa2Sb4Pt3 were obtained from the Materials Project database (MP-ID: mp-3297746, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_YbPa2Sb4Pt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.41476768
_cell_length_b   8.41476795
_cell_length_c   8.41476878
_cell_angle_alpha   109.74325431
_cell_angle_beta   109.74325693
_cell_angle_gamma   108.92851201
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbPa2Sb4Pt3
_chemical_formula_sum   'Yb2 Pa4 Sb8 Pt6'
_cell_volume   458.64363189
_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  0.12500000  0.87500000  0.25000000  1.0
  Yb  Yb1  1  0.37500000  0.62500000  0.75000000  1.0
  Pa  Pa2  1  0.87847951  0.25000000  0.12847951  1.0
  Pa  Pa3  1  0.62152049  0.75000000  0.37152049  1.0
  Pa  Pa4  1  0.25000000  0.12152049  0.87152049  1.0
  Pa  Pa5  1  0.75000000  0.37847951  0.62847951  1.0
  Sb  Sb6  1  0.67080976  0.50129925  0.99890560  1.0
  Sb  Sb7  1  0.49760736  0.99870075  0.66951051  1.0
  Sb  Sb8  1  0.00239264  0.67190315  0.50109440  1.0
  Sb  Sb9  1  0.82919024  0.82809685  0.83048949  1.0
  Sb  Sb10  1  0.49870075  0.99760736  0.16951051  1.0
  Sb  Sb11  1  0.17190315  0.50239264  0.00109440  1.0
  Sb  Sb12  1  0.00129925  0.17080976  0.49890560  1.0
  Sb  Sb13  1  0.32809685  0.32919024  0.33048949  1.0
  Pt  Pt14  1  0.37604728  0.25000000  0.62604728  1.0
  Pt  Pt15  1  0.12395272  0.75000000  0.87395272  1.0
  Pt  Pt16  1  0.25000000  0.62395272  0.37395272  1.0
  Pt  Pt17  1  0.75000000  0.87604728  0.12604728  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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