Basic Information
Formula
ZrBi
MP-ID
mp-30933
Elements
2
Sites
12
Density
9.8049
g/cm³
Volume
305.05
ų
Cell a
3.8931
Å
Cell b
5.7586
Å
Cell c
14.4580
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
109.76
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
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 |
|---|---|---|---|
| 12.24 | 7.2290 | 4.7 | (0,0,2) |
| 16.36 | 5.4196 | 2.3 | (0,1,0) |
| 17.48 | 5.0748 | 1.7 | (0,1,1) |
| 20.48 | 4.3363 | 2.5 | (0,1,2) |
| 24.29 | 3.6640 | 28.3 | (1,-1,0) |
| 24.63 | 3.6145 | 13.6 | (0,0,4) |
| 24.72 | 3.6014 | 29.6 | (0,1,3) |
| 29.71 | 3.0071 | 15.1 | (0,1,4) |
| 30.65 | 2.9167 | 100.0 | (1,-1,3) |
| 33.06 | 2.7098 | 33.1 | (0,2,0) |
| 33.85 | 2.6483 | 81.8 | (1,-2,0) |
| 34.43 | 2.6050 | 29.7 | (1,-2,1) |
| 34.87 | 2.5731 | 56.4 | (1,-1,4) |
| 35.18 | 2.5512 | 23.5 | (0,1,5) |
| 35.37 | 2.5374 | 4.6 | (0,2,2) |
| 37.32 | 2.4097 | 20.2 | (0,0,6) |
| 38.10 | 2.3620 | 36.6 | (0,2,3) |
| 38.80 | 2.3210 | 10.8 | (1,-2,3) |
| 39.71 | 2.2699 | 7.3 | (1,-1,5) |
| 41.66 | 2.1682 | 5.9 | (0,2,4) |
| 42.31 | 2.1363 | 22.3 | (1,-2,4) |
| 45.03 | 2.0133 | 3.9 | (1,-1,6) |
| 45.90 | 1.9773 | 1.1 | (0,2,5) |
| 46.50 | 1.9530 | 10.1 | (1,-2,5) |
Energy Properties
Formation Energy/atom
-0.37388
eV/atom
Energy/atom
-6.59274
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-41.0880
eV/atom
Volume/atom
25.42
ų
c/a Ratio
3.7137
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0085
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
KVRH
82.991
GPa
GVRH
48.372
GPa
Young's Modulus E
121.509
GPa
Poisson Ratio ν
0.256
Pugh Ratio K/G
1.716
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.783
Lame λ
50.743
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.789
Family
Zr-based Alloy
Matrix Element
Zr · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30933
Reference Citation
The crystal structure and related material properties of ZrBi were obtained from the Materials Project database (MP-ID: mp-30933, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_ZrBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89310867
_cell_length_b 5.75860323
_cell_length_c 14.45800379
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.75661825
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrBi
_chemical_formula_sum 'Zr6 Bi6'
_cell_volume 305.05268640
_cell_formula_units_Z 6
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
Zr Zr0 1 0.07142285 0.14284470 0.89071651 1.0
Zr Zr1 1 0.92857715 0.85715530 0.10928349 1.0
Zr Zr2 1 0.92857715 0.85715530 0.39071651 1.0
Zr Zr3 1 0.07142285 0.14284470 0.60928349 1.0
Zr Zr4 1 0.38830321 0.77660641 0.75000000 1.0
Zr Zr5 1 0.61169679 0.22339359 0.25000000 1.0
Bi Bi6 1 0.67496013 0.34992125 0.75000000 1.0
Bi Bi7 1 0.32503987 0.65007875 0.25000000 1.0
Bi Bi8 1 0.64087953 0.28175906 0.45022410 1.0
Bi Bi9 1 0.35912047 0.71824094 0.54977590 1.0
Bi Bi10 1 0.35912047 0.71824094 0.95022410 1.0
Bi Bi11 1 0.64087953 0.28175906 0.04977590 1.0
