Y4B3(PtRh)6
High-Entropy Materials HEAMP-ID: mp-3296705 · Space group: P4/mmm (#123)
Basic Information
Formula
Y4B3(PtRh)6
MP-ID
mp-3296705
Elements
4
Sites
19
Density
12.3707
g/cm³
Volume
292.09
ų
Cell a
4.2123
Å
Cell b
4.2123
Å
Cell c
16.4619
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 5.37 | 16.4619 | 13.6 | (0,0,1) |
| 10.75 | 8.2309 | 3.6 | (0,0,2) |
| 16.15 | 5.4873 | 2.2 | (0,0,3) |
| 21.09 | 4.2123 | 8.4 | (1,0,0) |
| 30.36 | 2.9437 | 5.0 | (1,0,4) |
| 37.27 | 2.4129 | 100.0 | (1,1,4) |
| 40.86 | 2.2088 | 1.4 | (1,1,5) |
| 42.94 | 2.1061 | 35.4 | (2,0,0) |
| 44.00 | 2.0577 | 15.7 | (0,0,8) |
| 44.92 | 2.0180 | 1.0 | (1,1,6) |
| 48.31 | 1.8838 | 2.0 | (2,1,0) |
| 49.29 | 1.8489 | 1.5 | (1,0,8) |
| 49.38 | 1.8457 | 1.4 | (1,1,7) |
| 53.50 | 1.7129 | 2.3 | (2,1,4) |
| 62.35 | 1.4893 | 11.7 | (2,2,0) |
| 63.17 | 1.4719 | 21.3 | (2,0,8) |
| 67.40 | 1.3895 | 1.2 | (2,1,8) |
| 74.94 | 1.2673 | 25.9 | (3,1,4) |
| 76.44 | 1.2460 | 11.1 | (1,1,12) |
| 79.43 | 1.2065 | 11.1 | (2,2,8) |
Energy Properties
Formation Energy/atom
-0.96506
eV/atom
Energy/atom
-30.28281
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.2828
eV/atom
Volume/atom
15.37
ų
c/a Ratio
3.9081
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0065
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pt · 0.316
Element Family
5d-TM
Solute Fraction
0.684
Interstitial Fraction
0.158
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3475
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.2030
J/mol·K
Ω Parameter
0.4302
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.673%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4213
smaller = more stable mixing
VEC
7.105
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-54.696
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9720
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296705
Reference Citation
The crystal structure and related material properties of Y4B3(PtRh)6 were obtained from the Materials Project database (MP-ID: mp-3296705, 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_Y4B3(PtRh)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21227427
_cell_length_b 4.21227427
_cell_length_c 16.46188891
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y4B3(PtRh)6
_chemical_formula_sum 'Y4 B3 Pt6 Rh6'
_cell_volume 292.08748473
_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
Y Y0 1 0.00000000 0.00000000 0.87598091 1.0
Y Y1 1 0.00000000 0.00000000 0.12401909 1.0
Y Y2 1 0.00000000 0.00000000 0.37430209 1.0
Y Y3 1 0.00000000 0.00000000 0.62569791 1.0
B B4 1 0.50000000 0.50000000 0.23903031 1.0
B B5 1 0.50000000 0.50000000 0.50000000 1.0
B B6 1 0.50000000 0.50000000 0.76096969 1.0
Pt Pt7 1 0.50000000 0.50000000 0.88483738 1.0
Pt Pt8 1 0.50000000 0.50000000 0.11516262 1.0
Pt Pt9 1 0.50000000 0.50000000 0.37182795 1.0
Pt Pt10 1 0.50000000 0.50000000 0.62817205 1.0
Pt Pt11 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt12 1 0.00000000 0.50000000 0.00000000 1.0
Rh Rh13 1 0.50000000 0.00000000 0.24979550 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.00000000 0.75020450 1.0
Rh Rh16 1 0.00000000 0.50000000 0.24979550 1.0
Rh Rh17 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh18 1 0.00000000 0.50000000 0.75020450 1.0
