Ba12PtRh
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3201462 · Space group: P312 (#149)
Basic Information
Formula
Ba12PtRh
MP-ID
mp-3201462
Elements
3
Sites
14
Density
3.8985
g/cm³
Volume
828.86
ų
Cell a
7.9805
Å
Cell b
7.9804
Å
Cell c
15.0282
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P312
Point Group
32
Crystal System
Trigonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 5.88 | 15.0282 | 4.7 | (0,0,0,1) |
| 11.78 | 7.5141 | 37.5 | (0,0,0,2) |
| 12.81 | 6.9113 | 7.1 | (1,-1,0,0) |
| 12.81 | 6.9111 | 7.1 | (1,0,-1,0) |
| 12.81 | 6.9110 | 7.1 | (0,1,-1,0) |
| 14.10 | 6.2792 | 15.2 | (1,-1,0,-1) |
| 14.10 | 6.2791 | 15.2 | (1,-1,0,1) |
| 14.10 | 6.2790 | 15.2 | (1,0,-1,1) |
| 14.10 | 6.2790 | 15.2 | (1,0,-1,-1) |
| 14.10 | 6.2790 | 15.2 | (0,1,-1,1) |
| 14.11 | 6.2788 | 15.2 | (0,1,-1,-1) |
| 17.43 | 5.0869 | 2.6 | (1,-1,0,-2) |
| 17.43 | 5.0868 | 2.6 | (0,1,-1,2) |
| 17.43 | 5.0868 | 2.6 | (1,0,-1,2) |
| 17.43 | 5.0867 | 5.2 | (1,0,-1,-2) |
| 17.43 | 5.0866 | 2.6 | (0,1,-1,-2) |
| 21.91 | 4.0561 | 2.5 | (1,-1,0,-3) |
| 21.91 | 4.0560 | 2.5 | (0,1,-1,3) |
| 21.91 | 4.0560 | 2.5 | (1,0,-1,3) |
| 21.91 | 4.0560 | 2.5 | (1,0,-1,-3) |
| 21.91 | 4.0560 | 2.5 | (1,-1,0,3) |
| 21.91 | 4.0559 | 2.5 | (0,1,-1,-3) |
| 22.28 | 3.9902 | 12.6 | (2,-1,-1,0) |
| 22.28 | 3.9902 | 12.6 | (1,-2,1,0) |
Energy Properties
Formation Energy/atom
-0.16710
eV/atom
Energy/atom
-28.28274
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-28.2827
eV/atom
Volume/atom
59.20
ų
c/a Ratio
1.8831
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0873
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000110
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.857
Element Family
Alkali-AlkEarth
Solute Fraction
0.143
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.5091
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
4.2330
J/mol·K
Ω Parameter
9.6466
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.487%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4864
smaller = more stable mixing
VEC
3.071
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.510
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4634
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.701
Family
Ba-rich Multi-Component
Matrix Element
Ba · 0.857
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3201462
Reference Citation
The crystal structure and related material properties of Ba12PtRh were obtained from the Materials Project database (MP-ID: mp-3201462, 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_Ba12PtRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98048524
_cell_length_b 7.98034941
_cell_length_c 15.02821456
_cell_angle_alpha 89.99798863
_cell_angle_beta 90.00093011
_cell_angle_gamma 120.00229046
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba12PtRh
_chemical_formula_sum 'Ba12 Pt1 Rh1'
_cell_volume 828.85621785
_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
Ba Ba0 1 0.66796531 0.01252555 0.12072193 1.0
Ba Ba1 1 0.98743064 0.65536046 0.12072443 1.0
Ba Ba2 1 0.34460713 0.33196798 0.12072257 1.0
Ba Ba3 1 0.01783094 0.34997860 0.38208659 1.0
Ba Ba4 1 0.65002898 0.66797516 0.38208985 1.0
Ba Ba5 1 0.33203969 0.98221572 0.38212551 1.0
Ba Ba6 1 0.01783628 0.66792368 0.61818447 1.0
Ba Ba7 1 0.65003958 0.98214977 0.61818055 1.0
Ba Ba8 1 0.33203213 0.34997672 0.61818320 1.0
Ba Ba9 1 0.34468716 0.01257004 0.87900063 1.0
Ba Ba10 1 0.66802776 0.65534943 0.87901359 1.0
Ba Ba11 1 0.98745767 0.33200321 0.87903241 1.0
Pt Pt12 1 0.66668582 0.33328996 0.99985409 1.0
Rh Rh13 1 0.33331092 0.66669170 0.50013620 1.0
