Sb2Te3
传统材料 TRAMP-ID: mp-1172848 · Space group: P6/mmm (#191)
Basic Information
Formula
Sb2Te3
MP-ID
mp-1172848
Elements
2
Sites
5
Density
6.7098
g/cm³
Volume
155.00
ų
Cell a
3.3853
Å
Cell b
3.3853
Å
Cell c
15.6172
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
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 21)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.33 | 7.8086 | 1.1 | (0,0,0,2) |
| 17.03 | 5.2057 | 1.4 | (0,0,0,3) |
| 28.58 | 3.1235 | 37.4 | (0,0,0,5) |
| 30.49 | 2.9318 | 100.0 | (1,0,-1,0) |
| 35.13 | 2.5545 | 1.4 | (1,0,-1,3) |
| 42.28 | 2.1376 | 76.9 | (1,0,-1,5) |
| 51.47 | 1.7754 | 2.2 | (1,0,-1,7) |
| 54.19 | 1.6927 | 19.4 | (2,-1,-1,0) |
| 56.65 | 1.6249 | 1.9 | (1,0,-1,8) |
| 59.16 | 1.5617 | 4.0 | (0,0,0,10) |
| 62.40 | 1.4882 | 23.9 | (2,-1,-1,5) |
| 63.46 | 1.4659 | 8.0 | (2,0,-2,0) |
| 63.46 | 1.4659 | 4.0 | (2,-2,0,0) |
| 68.02 | 1.3784 | 15.5 | (1,0,-1,10) |
| 71.03 | 1.3270 | 10.8 | (2,0,-2,5) |
| 71.03 | 1.3270 | 5.4 | (2,-2,0,5) |
| 80.80 | 1.1895 | 1.6 | (1,0,-1,12) |
| 84.39 | 1.1478 | 8.7 | (2,-1,-1,10) |
| 87.82 | 1.1116 | 1.1 | (1,0,-1,13) |
| 88.17 | 1.1081 | 3.3 | (2,1,-3,0) |
| 88.17 | 1.1081 | 6.6 | (3,-1,-2,0) |
Energy Properties
Formation Energy/atom
0.00106
eV/atom
Energy/atom
-3.53652
eV/atom
Energy above Hull
0.3843
eV/atom
Uncorrected Energy
-3.2833
eV/atom
Volume/atom
31.00
ų
c/a Ratio
4.6132
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0005
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
Te · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.467
Family
Binary Alloy
Matrix Element
Te · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1172848
Reference Citation
The crystal structure and related material properties of Sb2Te3 were obtained from the Materials Project database (MP-ID: mp-1172848, 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_Sb2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38533962
_cell_length_b 3.38533962
_cell_length_c 15.61723100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999255
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb2Te3
_chemical_formula_sum 'Sb2 Te3'
_cell_volume 155.00267245
_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
Sb Sb0 1 0.00000000 0.00000000 0.29712500 1.0
Sb Sb1 1 0.00000000 0.00000000 0.70287500 1.0
Te Te2 1 0.00000000 0.00000000 0.50000000 1.0
Te Te3 1 0.00000000 0.00000000 0.88857300 1.0
Te Te4 1 0.00000000 0.00000000 0.11142700 1.0
