Basic Information
Formula
CaBiAu
MP-ID
mp-1018657
Elements
3
Sites
6
Density
9.6705
g/cm³
Volume
153.18
ų
Cell a
4.7628
Å
Cell b
4.7628
Å
Cell c
7.7971
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
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 |
|---|---|---|---|
| 21.54 | 4.1247 | 35.6 | (0,1,-1,0) |
| 21.54 | 4.1247 | 71.2 | (1,0,-1,0) |
| 22.81 | 3.8985 | 100.0 | (0,0,0,2) |
| 24.41 | 3.6460 | 26.0 | (0,1,-1,1) |
| 24.41 | 3.6460 | 52.0 | (1,0,-1,1) |
| 31.58 | 2.8333 | 47.0 | (0,1,-1,2) |
| 31.58 | 2.8333 | 94.1 | (1,0,-1,2) |
| 37.78 | 2.3814 | 70.4 | (1,1,-2,0) |
| 37.78 | 2.3814 | 70.4 | (1,-2,1,0) |
| 37.78 | 2.3814 | 70.4 | (2,-1,-1,0) |
| 41.05 | 2.1989 | 46.4 | (0,1,-1,3) |
| 41.05 | 2.1989 | 92.8 | (1,0,-1,3) |
| 43.90 | 2.0624 | 6.1 | (0,2,-2,0) |
| 43.90 | 2.0624 | 12.2 | (2,0,-2,0) |
| 44.59 | 2.0323 | 73.2 | (1,1,-2,2) |
| 44.59 | 2.0323 | 36.6 | (2,-1,-1,2) |
| 45.49 | 1.9938 | 5.1 | (0,2,-2,1) |
| 45.49 | 1.9938 | 10.3 | (2,0,-2,1) |
| 46.59 | 1.9493 | 4.6 | (0,0,0,4) |
| 50.03 | 1.8230 | 13.0 | (0,2,-2,2) |
| 50.03 | 1.8230 | 25.9 | (2,0,-2,2) |
| 57.00 | 1.6155 | 18.0 | (0,2,-2,3) |
| 57.00 | 1.6155 | 18.0 | (2,0,-2,3) |
| 57.00 | 1.6155 | 18.0 | (2,-2,0,3) |
Energy Properties
Formation Energy/atom
-0.75929
eV/atom
Energy/atom
-39.46780
eV/atom
Energy above Hull
0.0478
eV/atom
Uncorrected Energy
-3.7344
eV/atom
Volume/atom
25.53
ų
c/a Ratio
1.6371
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
KVRH
49.307
GPa
GVRH
21.614
GPa
Young's Modulus E
56.575
GPa
Poisson Ratio ν
0.309
Pugh Ratio K/G
2.281
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.446
Lame λ
34.898
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.333
Element Family
Alkali-AlkEarth
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
0.1917
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.291%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6397
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-47.602
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-1018657
Reference Citation
The crystal structure and related material properties of CaBiAu were obtained from the Materials Project database (MP-ID: mp-1018657, 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_CaBiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76282848
_cell_length_b 4.76283452
_cell_length_c 7.79705055
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99995150
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaBiAu
_chemical_formula_sum 'Ca2 Bi2 Au2'
_cell_volume 153.17631889
_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
Ca Ca0 1 0.99999710 0.99999419 0.48439531 1.0
Ca Ca1 1 0.00000290 0.00000581 0.98439531 1.0
Bi Bi2 1 0.66666662 0.33333323 0.20693413 1.0
Bi Bi3 1 0.33333338 0.66666677 0.70693413 1.0
Au Au4 1 0.66666829 0.33333659 0.80867056 1.0
Au Au5 1 0.33333171 0.66666341 0.30867056 1.0
