Zr10CoBi6Sb
MP-ID: mp-3295869 · Space group: P-31m (#162)
Basic Information
Formula
Zr10CoBi6Sb
MP-ID
mp-3295869
Elements
4
Sites
18
Density
9.5634
g/cm³
Volume
407.49
ų
Cell a
8.8639
Å
Cell b
8.8639
Å
Cell c
5.9887
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-31m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 11.53 | 7.6764 | 1.8 | (1,0,-1,0) |
| 20.03 | 4.4320 | 5.2 | (2,-1,-1,0) |
| 23.17 | 3.8382 | 13.8 | (2,0,-2,0) |
| 25.00 | 3.5625 | 42.8 | (2,-1,-1,1) |
| 27.60 | 3.2315 | 1.4 | (2,0,-2,1) |
| 29.84 | 2.9944 | 24.1 | (0,0,0,2) |
| 30.82 | 2.9014 | 4.0 | (3,-1,-2,0) |
| 34.34 | 2.6111 | 100.0 | (3,-1,-2,1) |
| 35.07 | 2.5588 | 28.4 | (0,3,-3,0) |
| 35.07 | 2.5588 | 56.8 | (3,0,-3,0) |
| 36.20 | 2.4812 | 70.0 | (1,1,-2,2) |
| 36.20 | 2.4812 | 35.0 | (2,-1,-1,2) |
| 38.12 | 2.3609 | 8.9 | (2,0,-2,2) |
| 42.46 | 2.1291 | 1.3 | (1,3,-4,0) |
| 42.46 | 2.1291 | 2.5 | (4,-1,-3,0) |
| 43.43 | 2.0837 | 3.1 | (3,-1,-2,2) |
| 43.55 | 2.0783 | 10.9 | (4,-2,-2,1) |
| 45.20 | 2.0061 | 46.1 | (4,-1,-3,1) |
| 46.69 | 1.9453 | 7.3 | (3,0,-3,2) |
| 50.12 | 1.8201 | 8.3 | (2,-1,-1,3) |
| 51.29 | 1.7813 | 19.6 | (4,-2,-2,2) |
| 51.92 | 1.7611 | 3.2 | (3,2,-5,0) |
| 51.92 | 1.7611 | 1.6 | (5,-2,-3,0) |
| 52.76 | 1.7352 | 4.3 | (4,-1,-3,2) |
Energy Properties
Formation Energy/atom
-0.50250
eV/atom
Energy/atom
-34.80540
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.8054
eV/atom
Volume/atom
22.64
ų
c/a Ratio
0.6756
Electronic Properties
Metallic
Non-metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295869
Reference Citation
The crystal structure and related material properties of Zr10CoBi6Sb were obtained from the Materials Project database (MP-ID: mp-3295869, 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_Zr10CoBi6Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.86393656
_cell_length_b 8.86393715
_cell_length_c 5.98871959
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999779
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr10CoBi6Sb
_chemical_formula_sum 'Zr10 Co1 Bi6 Sb1'
_cell_volume 407.49091164
_cell_formula_units_Z 1
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 0.73858682 0.00000000 0.22332474 1.0
Zr Zr1 1 1.00000000 0.73858682 0.22332474 1.0
Zr Zr2 1 0.26141318 0.26141318 0.22332474 1.0
Zr Zr3 1 0.26141318 0.00000000 0.77667526 1.0
Zr Zr4 1 0.00000000 0.26141318 0.77667526 1.0
Zr Zr5 1 0.73858682 0.73858682 0.77667526 1.0
Zr Zr6 1 0.33333300 0.66666700 0.50000000 1.0
Zr Zr7 1 0.66666700 0.33333300 0.50000000 1.0
Zr Zr8 1 0.66666700 0.33333300 0.00000000 1.0
Zr Zr9 1 0.33333300 0.66666700 0.00000000 1.0
Co Co10 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi11 1 0.39127795 0.00000000 0.25530570 1.0
Bi Bi12 1 0.00000000 0.39127795 0.25530570 1.0
Bi Bi13 1 0.60872205 0.60872205 0.25530570 1.0
Bi Bi14 1 0.60872205 0.00000000 0.74469430 1.0
Bi Bi15 1 1.00000000 0.60872205 0.74469430 1.0
Bi Bi16 1 0.39127795 0.39127795 0.74469430 1.0
Sb Sb17 1 0.00000000 0.00000000 0.50000000 1.0
