Zn6Sb5
Traditional Materials TRAMP-ID: mp-672684 · Space group: R-3c (#167)
Basic Information
Formula
Zn6Sb5
MP-ID
mp-672684
Elements
2
Sites
22
Density
6.2534
g/cm³
Volume
531.75
ų
Cell a
8.1403
Å
Cell b
8.1403
Å
Cell c
8.1403
Å
α Angle
95.40
°
β Angle
95.40
°
γ Angle
95.40
°
Space Group
R-3c
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 16.34 | 5.4249 | 63.5 | (1,1,0) |
| 22.06 | 4.0302 | 1.1 | (2,0,0) |
| 23.63 | 3.7645 | 41.6 | (2,0,-1) |
| 25.63 | 3.4761 | 100.0 | (2,-1,-1) |
| 25.72 | 3.4637 | 92.3 | (2,1,0) |
| 25.72 | 3.4637 | 46.1 | (1,2,0) |
| 26.62 | 3.3491 | 24.2 | (2,1,-1) |
| 26.62 | 3.3491 | 4.8 | (1,2,-1) |
| 29.40 | 3.0382 | 3.6 | (2,1,1) |
| 29.40 | 3.0382 | 1.8 | (1,2,1) |
| 29.68 | 3.0104 | 43.6 | (2,0,-2) |
| 31.73 | 2.8201 | 27.3 | (2,1,-2) |
| 33.02 | 2.7124 | 9.9 | (2,0,2) |
| 33.02 | 2.7124 | 19.8 | (2,2,0) |
| 34.06 | 2.6322 | 1.9 | (3,-1,0) |
| 34.06 | 2.6322 | 9.7 | (3,0,-1) |
| 36.33 | 2.4731 | 73.6 | (3,1,0) |
| 36.33 | 2.4730 | 36.8 | (1,3,0) |
| 36.63 | 2.4536 | 15.6 | (3,-1,1) |
| 36.63 | 2.4536 | 31.2 | (3,1,-1) |
| 37.28 | 2.4118 | 14.9 | (2,-2,2) |
| 37.28 | 2.4118 | 7.5 | (2,2,-2) |
| 38.28 | 2.3511 | 1.8 | (3,0,-2) |
| 39.60 | 2.2756 | 8.0 | (3,-1,-2) |
Energy Properties
Formation Energy/atom
0.20154
eV/atom
Energy/atom
-16.34348
eV/atom
Energy above Hull
0.2574
eV/atom
Uncorrected Energy
-16.3435
eV/atom
Volume/atom
24.17
ų
c/a Ratio
1.0000
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
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.545
Element Family
N/A
Solute Fraction
0.455
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.635
Family
Zn-based Alloy
Matrix Element
Zn · 0.545
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-672684
Reference Citation
The crystal structure and related material properties of Zn6Sb5 were obtained from the Materials Project database (MP-ID: mp-672684, 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_Zn6Sb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14031939
_cell_length_b 8.14031765
_cell_length_c 8.14031873
_cell_angle_alpha 95.39802856
_cell_angle_beta 95.39801852
_cell_angle_gamma 95.39803524
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn6Sb5
_chemical_formula_sum 'Zn12 Sb10'
_cell_volume 531.75224433
_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
Zn Zn0 1 0.62685472 0.61832587 0.99894772 1.0
Zn Zn1 1 0.11832587 0.12685472 0.49894772 1.0
Zn Zn2 1 0.88167413 0.87314528 0.50105228 1.0
Zn Zn3 1 0.87314528 0.50105228 0.88167413 1.0
Zn Zn4 1 0.00105228 0.37314528 0.38167413 1.0
Zn Zn5 1 0.49894772 0.11832587 0.12685472 1.0
Zn Zn6 1 0.61832587 0.99894772 0.62685472 1.0
Zn Zn7 1 0.99894772 0.62685472 0.61832587 1.0
Zn Zn8 1 0.50105228 0.88167413 0.87314528 1.0
Zn Zn9 1 0.38167413 0.00105228 0.37314528 1.0
Zn Zn10 1 0.37314528 0.38167413 0.00105228 1.0
Zn Zn11 1 0.12685472 0.49894772 0.11832587 1.0
Sb Sb12 1 0.62436698 0.25000000 0.87563302 1.0
Sb Sb13 1 0.87563302 0.62436698 0.25000000 1.0
Sb Sb14 1 0.37396789 0.37396789 0.37396789 1.0
Sb Sb15 1 0.12603211 0.12603211 0.12603211 1.0
Sb Sb16 1 0.37563302 0.75000000 0.12436698 1.0
Sb Sb17 1 0.87396789 0.87396789 0.87396789 1.0
Sb Sb18 1 0.75000000 0.12436698 0.37563302 1.0
Sb Sb19 1 0.62603211 0.62603211 0.62603211 1.0
Sb Sb20 1 0.25000000 0.87563302 0.62436698 1.0
Sb Sb21 1 0.12436698 0.37563302 0.75000000 1.0
