Basic Information
Formula
YBiPd
MP-ID
mp-1008624
Elements
3
Sites
3
Density
8.9530
g/cm³
Volume
74.99
ų
Cell a
4.7334
Å
Cell b
4.7334
Å
Cell c
4.7334
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
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 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.01 | 3.8648 | 36.3 | (1,1,1) |
| 26.63 | 3.3470 | 27.2 | (1,1,0) |
| 38.02 | 2.3667 | 100.0 | (2,1,1) |
| 44.91 | 2.0183 | 19.6 | (2,2,1) |
| 47.02 | 1.9324 | 8.1 | (2,2,2) |
| 54.86 | 1.6735 | 17.3 | (2,2,0) |
| 60.26 | 1.5357 | 8.4 | (3,2,2) |
| 62.00 | 1.4968 | 10.8 | (3,2,1) |
| 68.69 | 1.3664 | 35.3 | (3,3,2) |
| 73.51 | 1.2883 | 6.4 | (3,3,3) |
| 81.31 | 1.1833 | 11.2 | (4,2,2) |
| 85.90 | 1.1315 | 6.7 | (4,3,2) |
| 87.42 | 1.1157 | 5.7 | (4,3,3) |
Energy Properties
Formation Energy/atom
-1.04146
eV/atom
Energy/atom
-34.96690
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.9669
eV/atom
Volume/atom
25.00
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
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.333
Element Family
4d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.2753
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.050%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4259
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-46.132
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008624
Reference Citation
The crystal structure and related material properties of YBiPd were obtained from the Materials Project database (MP-ID: mp-1008624, 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_YBiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73335072
_cell_length_b 4.73335072
_cell_length_c 4.73335072
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YBiPd
_chemical_formula_sum 'Y1 Bi1 Pd1'
_cell_volume 74.98787663
_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 0.50000000 0.50000000 0.50000000 1.0
Bi Bi1 1 -0.00000000 0.00000000 -0.00000000 1.0
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1.0
