Basic Information
Formula
ZnBi
MP-ID
mp-1006226
Elements
2
Sites
16
Density
8.0328
g/cm³
Volume
453.77
ų
Cell a
6.5863
Å
Cell b
8.1360
Å
Cell c
8.4682
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbca
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 20.27 | 4.3809 | 25.2 | (1,1,1) |
| 20.98 | 4.2341 | 3.3 | (0,0,2) |
| 21.85 | 4.0680 | 38.9 | (0,2,0) |
| 24.27 | 3.6668 | 22.2 | (0,2,1) |
| 25.00 | 3.5616 | 88.8 | (1,0,2) |
| 27.33 | 3.2627 | 80.1 | (1,1,2) |
| 27.85 | 3.2038 | 100.0 | (1,2,1) |
| 29.26 | 3.0526 | 19.6 | (2,1,0) |
| 31.14 | 2.8717 | 86.0 | (2,1,1) |
| 33.44 | 2.6797 | 20.9 | (1,2,2) |
| 36.35 | 2.4719 | 1.1 | (1,1,3) |
| 36.68 | 2.4501 | 17.5 | (2,2,1) |
| 38.83 | 2.3191 | 16.1 | (0,2,3) |
| 41.27 | 2.1875 | 18.7 | (1,2,3) |
| 41.87 | 2.1577 | 80.2 | (1,3,2) |
| 42.71 | 2.1170 | 38.8 | (0,0,4) |
| 43.22 | 2.0935 | 29.5 | (2,3,0) |
| 43.68 | 2.0725 | 55.3 | (2,1,3) |
| 44.04 | 2.0562 | 46.1 | (3,1,1) |
| 44.55 | 2.0340 | 15.4 | (0,4,0) |
| 44.98 | 2.0155 | 2.3 | (1,0,4) |
| 45.88 | 1.9777 | 6.7 | (0,4,1) |
| 47.98 | 1.8961 | 10.4 | (2,2,3) |
| 48.00 | 1.8954 | 6.9 | (3,1,2) |
Energy Properties
Formation Energy/atom
0.10666
eV/atom
Energy/atom
-33.59978
eV/atom
Energy above Hull
0.1067
eV/atom
Uncorrected Energy
-2.4682
eV/atom
Volume/atom
28.36
ų
c/a Ratio
1.2857
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0019
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
38.350
GPa
GVRH
17.170
GPa
Young's Modulus E
44.821
GPa
Poisson Ratio ν
0.305
Pugh Ratio K/G
2.234
Vickers Hardness Est.
1.121
GPa
Ductility
Brittle
Anisotropy
0.386
Lame λ
26.903
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3860
Homogeneous Poisson ν
0.3050
Debye Temperature
159.5
K
Sound Velocity
1,634.1
m/s
Homogeneity
0.3050
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1006226
Reference Citation
The crystal structure and related material properties of ZnBi were obtained from the Materials Project database (MP-ID: mp-1006226, 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_ZnBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58626300
_cell_length_b 8.13598000
_cell_length_c 8.46817800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnBi
_chemical_formula_sum 'Zn8 Bi8'
_cell_volume 453.77328009
_cell_formula_units_Z 8
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
Zn Zn0 1 0.45927800 0.10481100 0.87515100 1.0
Zn Zn1 1 0.95927800 0.39518900 0.12484900 1.0
Zn Zn2 1 0.54072200 0.60481100 0.62484900 1.0
Zn Zn3 1 0.04072200 0.89518900 0.37515100 1.0
Zn Zn4 1 0.54072200 0.89518900 0.12484900 1.0
Zn Zn5 1 0.04072200 0.60481100 0.87515100 1.0
Zn Zn6 1 0.45927800 0.39518900 0.37515100 1.0
Zn Zn7 1 0.95927800 0.10481100 0.62484900 1.0
Bi Bi8 1 0.14563500 0.08651600 0.11271100 1.0
Bi Bi9 1 0.64563500 0.41348400 0.88728900 1.0
Bi Bi10 1 0.85436500 0.58651600 0.38728900 1.0
Bi Bi11 1 0.35436500 0.91348400 0.61271100 1.0
Bi Bi12 1 0.85436500 0.91348400 0.88728900 1.0
Bi Bi13 1 0.35436500 0.58651600 0.11271100 1.0
Bi Bi14 1 0.14563500 0.41348400 0.61271100 1.0
Bi Bi15 1 0.64563500 0.08651600 0.38728900 1.0
