Basic Information
Formula
YbBiAu
MP-ID
mp-31142
Elements
3
Sites
3
Density
11.4206
g/cm³
Volume
84.18
ų
Cell a
4.9194
Å
Cell b
4.9194
Å
Cell c
4.9194
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
No
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 14)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.13 | 4.0167 | 20.9 | (1,1,1) |
| 25.61 | 3.4786 | 20.3 | (1,1,0) |
| 36.53 | 2.4597 | 100.0 | (2,1,1) |
| 43.13 | 2.0977 | 11.1 | (2,2,1) |
| 45.15 | 2.0084 | 6.2 | (2,2,2) |
| 52.62 | 1.7393 | 17.9 | (2,2,0) |
| 57.76 | 1.5961 | 4.7 | (3,2,2) |
| 59.41 | 1.5557 | 8.5 | (3,2,1) |
| 65.76 | 1.4201 | 37.0 | (3,3,2) |
| 70.31 | 1.3389 | 3.5 | (3,3,3) |
| 77.63 | 1.2299 | 11.7 | (4,2,2) |
| 81.92 | 1.1760 | 3.5 | (4,3,2) |
| 83.34 | 1.1595 | 4.4 | (4,3,3) |
| 88.99 | 1.1000 | 17.5 | (4,3,1) |
Energy Properties
Formation Energy/atom
-0.49402
eV/atom
Energy/atom
-49.03289
eV/atom
Energy above Hull
0.2060
eV/atom
Uncorrected Energy
-49.0329
eV/atom
Volume/atom
28.06
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
38.630
GPa
GVRH
-22.986
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-1.681
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.007
Lame λ
53.954
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Yb · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.292
Family
Yb-rich Multi-Component
Matrix Element
Yb · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31142
Reference Citation
The crystal structure and related material properties of YbBiAu were obtained from the Materials Project database (MP-ID: mp-31142, 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_YbBiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91942731
_cell_length_b 4.91942731
_cell_length_c 4.91942731
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbBiAu
_chemical_formula_sum 'Yb1 Bi1 Au1'
_cell_volume 84.18382338
_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
Yb Yb0 1 0.25000000 0.25000000 0.25000000 1.0
Bi Bi1 1 0.50000000 0.50000000 0.50000000 1.0
Au Au2 1 0.00000000 0.00000000 0.00000000 1.0
