GeSb3
传统材料 TRAMP-ID: mp-1184683 · Space group: P6_3/mmc (#194)
Basic Information
Formula
GeSb3
MP-ID
mp-1184683
Elements
2
Sites
8
Density
7.0760
g/cm³
Volume
205.53
ų
Cell a
6.6999
Å
Cell b
6.6999
Å
Cell c
5.2871
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 |
|---|---|---|---|
| 22.75 | 3.9080 | 5.6 | (1,0,-1,1) |
| 22.75 | 3.9080 | 2.8 | (1,-1,0,1) |
| 26.61 | 3.3500 | 2.1 | (2,-1,-1,0) |
| 30.82 | 2.9012 | 36.0 | (2,0,-2,0) |
| 33.91 | 2.6435 | 37.7 | (0,0,0,2) |
| 35.29 | 2.5434 | 100.0 | (2,0,-2,1) |
| 35.29 | 2.5434 | 50.0 | (2,-2,0,1) |
| 41.16 | 2.1931 | 2.5 | (3,-1,-2,0) |
| 43.62 | 2.0752 | 1.1 | (2,-1,-1,2) |
| 46.47 | 1.9540 | 22.8 | (2,0,-2,2) |
| 50.23 | 1.8164 | 1.7 | (3,0,-3,1) |
| 54.35 | 1.6879 | 2.2 | (3,-1,-2,2) |
| 54.81 | 1.6750 | 26.9 | (4,-2,-2,0) |
| 61.57 | 1.5062 | 29.0 | (2,0,-2,3) |
| 64.21 | 1.4506 | 2.7 | (4,0,-4,0) |
| 64.21 | 1.4506 | 1.3 | (4,-4,0,0) |
| 66.03 | 1.4149 | 30.3 | (4,-2,-2,2) |
| 66.88 | 1.3989 | 14.4 | (4,0,-4,1) |
| 66.88 | 1.3989 | 7.2 | (4,-4,0,1) |
| 71.36 | 1.3218 | 4.2 | (0,0,0,4) |
| 73.34 | 1.2909 | 1.2 | (5,-2,-3,1) |
| 74.63 | 1.2717 | 3.5 | (4,0,-4,2) |
| 74.63 | 1.2717 | 1.7 | (4,-4,0,2) |
| 79.72 | 1.2028 | 4.6 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
0.15229
eV/atom
Energy/atom
-22.59544
eV/atom
Energy above Hull
0.1523
eV/atom
Uncorrected Energy
-3.9562
eV/atom
Volume/atom
25.69
ų
c/a Ratio
0.7891
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sb · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.620
Family
Binary Alloy
Matrix Element
Sb · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184683
Reference Citation
The crystal structure and related material properties of GeSb3 were obtained from the Materials Project database (MP-ID: mp-1184683, 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_GeSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69992949
_cell_length_b 6.69992949
_cell_length_c 5.28704800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999501
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeSb3
_chemical_formula_sum 'Ge2 Sb6'
_cell_volume 205.53433010
_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
Ge Ge0 1 0.33333300 0.66666700 0.75000000 1.0
Ge Ge1 1 0.66666700 0.33333300 0.25000000 1.0
Sb Sb2 1 0.17397200 0.34794400 0.25000000 1.0
Sb Sb3 1 0.65205600 0.82602800 0.25000000 1.0
Sb Sb4 1 0.17397200 0.82602800 0.25000000 1.0
Sb Sb5 1 0.82602800 0.65205600 0.75000000 1.0
Sb Sb6 1 0.34794400 0.17397200 0.75000000 1.0
Sb Sb7 1 0.82602800 0.17397200 0.75000000 1.0
