Basic Information
Formula
SrBiAu
MP-ID
mp-31141
Elements
3
Sites
6
Density
9.2958
g/cm³
Volume
176.33
ų
Cell a
5.5300
Å
Cell b
5.5300
Å
Cell c
6.6583
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.53 | 4.7891 | 3.8 | (1,0,-1,0) |
| 22.87 | 3.8879 | 19.7 | (1,0,-1,1) |
| 26.78 | 3.3292 | 2.1 | (0,0,0,2) |
| 32.38 | 2.7650 | 100.0 | (2,-1,-1,0) |
| 32.76 | 2.7336 | 95.3 | (1,0,-1,2) |
| 40.01 | 2.2533 | 3.3 | (2,0,-2,1) |
| 40.01 | 2.2533 | 1.7 | (2,-2,0,1) |
| 42.50 | 2.1270 | 3.7 | (2,-1,-1,2) |
| 45.02 | 2.0137 | 3.6 | (1,0,-1,3) |
| 46.73 | 1.9439 | 24.0 | (2,0,-2,2) |
| 46.73 | 1.9439 | 12.0 | (2,-2,0,2) |
| 52.38 | 1.7467 | 3.2 | (3,-1,-2,1) |
| 52.38 | 1.7467 | 1.6 | (3,-2,-1,1) |
| 55.18 | 1.6646 | 7.5 | (0,0,0,4) |
| 56.54 | 1.6278 | 1.9 | (2,0,-2,3) |
| 57.75 | 1.5964 | 19.6 | (3,0,-3,0) |
| 58.00 | 1.5902 | 25.4 | (3,-1,-2,2) |
| 58.00 | 1.5902 | 12.7 | (3,-2,-1,2) |
| 64.77 | 1.4394 | 1.1 | (3,0,-3,2) |
| 65.45 | 1.4261 | 27.2 | (2,-1,-1,4) |
| 66.68 | 1.4027 | 1.6 | (3,-1,-2,3) |
| 67.78 | 1.3825 | 4.1 | (2,2,-4,0) |
| 67.78 | 1.3825 | 8.2 | (4,-2,-2,0) |
| 72.58 | 1.3026 | 1.3 | (4,-1,-3,1) |
Energy Properties
Formation Energy/atom
-0.40178
eV/atom
Energy/atom
-41.81274
eV/atom
Energy above Hull
0.3331
eV/atom
Uncorrected Energy
-3.2804
eV/atom
Volume/atom
29.39
ų
c/a Ratio
1.2041
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
39.321
GPa
GVRH
-
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
0.697
Pugh Ratio K/G
-
Vickers Hardness Est.
-
GPa
Ductility
-
Anisotropy
3.683
Lame λ
-
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sr · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
3.6830
Homogeneous Poisson ν
0.6970
Homogeneity
0.6970
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31141
Reference Citation
The crystal structure and related material properties of SrBiAu were obtained from the Materials Project database (MP-ID: mp-31141, 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_SrBiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52994538
_cell_length_b 5.52994538
_cell_length_c 6.65831000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999257
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrBiAu
_chemical_formula_sum 'Sr2 Bi2 Au2'
_cell_volume 176.33412163
_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
Sr Sr0 1 0.66666700 0.33333300 0.25000000 1.0
Sr Sr1 1 0.33333300 0.66666700 0.75000000 1.0
Bi Bi2 1 0.33333300 0.66666700 0.25000000 1.0
Bi Bi3 1 0.66666700 0.33333300 0.75000000 1.0
Au Au4 1 0.00000000 0.00000000 0.00000000 1.0
Au Au5 1 0.00000000 0.00000000 0.50000000 1.0
