ZnOs3
传统材料 TRAMP-ID: mp-1187960 · Space group: P6_3/mmc (#194)
Basic Information
Formula
ZnOs3
MP-ID
mp-1187960
Elements
2
Sites
8
Density
18.5029
g/cm³
Volume
114.17
ų
Cell a
5.4975
Å
Cell b
5.4975
Å
Cell c
4.3621
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 |
|---|---|---|---|
| 18.64 | 4.7610 | 3.2 | (1,0,-1,0) |
| 27.74 | 3.2163 | 19.9 | (1,0,-1,1) |
| 32.58 | 2.7488 | 7.0 | (2,-1,-1,0) |
| 37.79 | 2.3805 | 36.5 | (2,0,-2,0) |
| 41.40 | 2.1811 | 38.0 | (0,0,0,2) |
| 43.30 | 2.0896 | 100.0 | (2,0,-2,1) |
| 43.30 | 2.0896 | 50.0 | (2,-2,0,1) |
| 50.73 | 1.7995 | 2.9 | (3,-1,-2,0) |
| 53.64 | 1.7086 | 3.6 | (2,-1,-1,2) |
| 55.22 | 1.6635 | 1.1 | (2,1,-3,1) |
| 55.22 | 1.6635 | 2.1 | (3,-1,-2,1) |
| 57.29 | 1.6081 | 22.0 | (2,0,-2,2) |
| 58.13 | 1.5870 | 1.0 | (3,0,-3,0) |
| 67.33 | 1.3906 | 1.8 | (1,0,-1,3) |
| 67.48 | 1.3880 | 2.5 | (3,-1,-2,2) |
| 68.24 | 1.3744 | 8.6 | (2,2,-4,0) |
| 68.24 | 1.3744 | 17.2 | (4,-2,-2,0) |
| 73.85 | 1.2833 | 1.0 | (3,0,-3,2) |
| 75.18 | 1.2638 | 1.6 | (4,-1,-3,1) |
| 76.82 | 1.2409 | 28.0 | (2,0,-2,3) |
| 80.74 | 1.1903 | 2.7 | (4,0,-4,0) |
| 80.74 | 1.1903 | 1.3 | (4,-4,0,0) |
| 83.06 | 1.1628 | 10.2 | (2,2,-4,2) |
| 83.06 | 1.1628 | 20.3 | (4,-2,-2,2) |
Energy Properties
Formation Energy/atom
0.37633
eV/atom
Energy/atom
-41.59024
eV/atom
Energy above Hull
0.4001
eV/atom
Uncorrected Energy
-8.3354
eV/atom
Volume/atom
14.27
ų
c/a Ratio
0.7935
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0039
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Os · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.521
Family
Binary Alloy
Matrix Element
Os · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1187960
Reference Citation
The crystal structure and related material properties of ZnOs3 were obtained from the Materials Project database (MP-ID: mp-1187960, 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_ZnOs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49752139
_cell_length_b 5.49752139
_cell_length_c 4.36213900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999260
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnOs3
_chemical_formula_sum 'Zn2 Os6'
_cell_volume 114.17315946
_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 0.33333300 0.66666700 0.75000000 1.0
Zn Zn1 1 0.66666700 0.33333300 0.25000000 1.0
Os Os2 1 0.17120000 0.34240100 0.25000000 1.0
Os Os3 1 0.65759900 0.82880000 0.25000000 1.0
Os Os4 1 0.17120000 0.82880000 0.25000000 1.0
Os Os5 1 0.82880000 0.65759900 0.75000000 1.0
Os Os6 1 0.34240100 0.17120000 0.75000000 1.0
Os Os7 1 0.82880000 0.17120000 0.75000000 1.0
