Basic Information
Formula
BaCuBi
MP-ID
mp-31145
Elements
3
Sites
6
Density
7.1785
g/cm³
Volume
189.62
ų
Cell a
4.7648
Å
Cell b
4.7648
Å
Cell c
9.6438
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 |
|---|---|---|---|
| 18.40 | 4.8219 | 13.1 | (0,0,0,2) |
| 23.45 | 3.7938 | 30.1 | (1,0,-1,1) |
| 28.47 | 3.1352 | 100.0 | (1,0,-1,2) |
| 35.40 | 2.5359 | 11.0 | (1,0,-1,3) |
| 37.30 | 2.4110 | 18.7 | (0,0,0,4) |
| 37.76 | 2.3824 | 54.2 | (2,-1,-1,0) |
| 42.31 | 2.1359 | 6.8 | (2,-1,-1,2) |
| 42.31 | 2.1359 | 3.4 | (1,1,-2,2) |
| 44.93 | 2.0176 | 2.0 | (2,-2,0,1) |
| 44.93 | 2.0176 | 3.9 | (2,0,-2,1) |
| 47.96 | 1.8969 | 7.9 | (2,-2,0,2) |
| 47.96 | 1.8969 | 15.9 | (2,0,-2,2) |
| 52.36 | 1.7473 | 1.3 | (1,-1,0,5) |
| 52.36 | 1.7473 | 2.6 | (1,0,-1,5) |
| 52.72 | 1.7364 | 1.3 | (2,-2,0,3) |
| 52.72 | 1.7364 | 2.5 | (2,0,-2,3) |
| 54.12 | 1.6946 | 38.2 | (2,-1,-1,4) |
| 60.09 | 1.5397 | 1.8 | (3,-2,-1,1) |
| 60.09 | 1.5397 | 3.5 | (3,-1,-2,1) |
| 61.96 | 1.4977 | 11.1 | (1,0,-1,6) |
| 62.60 | 1.4840 | 7.2 | (3,-2,-1,2) |
| 62.60 | 1.4840 | 14.3 | (3,-1,-2,2) |
| 66.34 | 1.4090 | 1.3 | (2,0,-2,5) |
| 66.65 | 1.4032 | 4.0 | (3,-1,-2,3) |
Energy Properties
Formation Energy/atom
-0.53662
eV/atom
Energy/atom
-3.83936
eV/atom
Energy above Hull
0.0411
eV/atom
Uncorrected Energy
-3.8394
eV/atom
Volume/atom
31.60
ų
c/a Ratio
2.0240
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
38.096
GPa
GVRH
24.080
GPa
Young's Modulus E
59.668
GPa
Poisson Ratio ν
0.239
Pugh Ratio K/G
1.582
Vickers Hardness Est.
4.520
GPa
Ductility
Ductile
Anisotropy
0.198
Lame λ
22.043
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1980
Homogeneous Poisson ν
0.2390
Debye Temperature
219.0
K
Sound Velocity
2,030.7
m/s
Homogeneity
0.2390
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31145
Reference Citation
The crystal structure and related material properties of BaCuBi were obtained from the Materials Project database (MP-ID: mp-31145, 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_BaCuBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76483462
_cell_length_b 4.76483462
_cell_length_c 9.64382300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000855
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCuBi
_chemical_formula_sum 'Ba2 Cu2 Bi2'
_cell_volume 189.61622123
_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
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.66666700 0.33333300 0.75000000 1.0
Cu Cu3 1 0.33333300 0.66666700 0.25000000 1.0
Bi Bi4 1 0.33333300 0.66666700 0.75000000 1.0
Bi Bi5 1 0.66666700 0.33333300 0.25000000 1.0
