Al2S3
传统材料 TRAMP-ID: mp-988253 · Space group: P1 (#1)
Basic Information
Formula
Al2S3
MP-ID
mp-988253
Elements
2
Sites
30
Density
1.6379
g/cm³
Volume
913.38
ų
Cell a
6.5132
Å
Cell b
7.3713
Å
Cell c
20.9845
Å
α Angle
98.81
°
β Angle
91.86
°
γ Angle
112.76
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 4.28 | 20.6317 | 100.0 | (0,0,1) |
| 8.57 | 10.3158 | 22.0 | (0,0,2) |
| 12.87 | 6.8772 | 6.9 | (0,0,3) |
| 13.16 | 6.7252 | 10.5 | (0,1,-1) |
| 13.24 | 6.6864 | 18.5 | (0,1,0) |
| 14.43 | 6.1371 | 1.2 | (0,1,-2) |
| 14.64 | 6.0496 | 1.1 | (0,1,1) |
| 14.83 | 5.9753 | 3.0 | (1,0,0) |
| 15.02 | 5.9003 | 2.5 | (1,0,-1) |
| 15.48 | 5.7248 | 4.3 | (1,-1,0) |
| 15.83 | 5.6000 | 2.2 | (1,-1,1) |
| 15.85 | 5.5911 | 6.8 | (1,0,1) |
| 16.38 | 5.4122 | 9.7 | (1,0,-2) |
| 16.75 | 5.2933 | 5.0 | (0,1,-3) |
| 17.28 | 5.1325 | 1.3 | (1,-1,2) |
| 17.89 | 4.9587 | 7.2 | (1,0,2) |
| 18.15 | 4.8878 | 7.7 | (1,-1,-2) |
| 18.67 | 4.7537 | 1.1 | (1,0,-3) |
| 19.60 | 4.5299 | 5.7 | (1,-1,3) |
| 19.76 | 4.4934 | 6.3 | (0,1,-4) |
| 20.12 | 4.4138 | 1.5 | (0,1,3) |
| 20.65 | 4.3014 | 7.2 | (1,0,3) |
| 21.60 | 4.1147 | 2.8 | (1,0,-4) |
| 22.53 | 3.9466 | 2.1 | (1,-1,4) |
Energy Properties
Formation Energy/atom
0.86060
eV/atom
Energy/atom
-6.65266
eV/atom
Energy above Hull
2.0976
eV/atom
Uncorrected Energy
-2.9391
eV/atom
Volume/atom
30.45
ų
c/a Ratio
3.2219
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.2353
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000260
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 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
S · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-988253
Reference Citation
The crystal structure and related material properties of Al2S3 were obtained from the Materials Project database (MP-ID: mp-988253, 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_Al2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51315600
_cell_length_b 7.37133145
_cell_length_c 20.98453182
_cell_angle_alpha 98.81041092
_cell_angle_beta 91.85870562
_cell_angle_gamma 112.76414654
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2S3
_chemical_formula_sum 'Al12 S18'
_cell_volume 913.38122849
_cell_formula_units_Z 6
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
Al Al0 1 0.18075200 0.51072800 0.19245900 1.0
Al Al1 1 0.14850100 0.17809800 0.74453900 1.0
Al Al2 1 0.59835200 0.25298500 0.35855400 1.0
Al Al3 1 0.75545900 0.47667600 0.10795000 1.0
Al Al4 1 0.62398400 0.46431400 0.42991900 1.0
Al Al5 1 0.14705100 0.94091500 0.18818000 1.0
Al Al6 1 0.56995800 0.08852900 0.51696700 1.0
Al Al7 1 0.07142600 0.08239900 0.62651900 1.0
Al Al8 1 0.52133100 0.91004900 0.12066500 1.0
Al Al9 1 0.87803800 0.31942500 0.01789700 1.0
Al Al10 1 0.03491900 0.03495900 0.32489600 1.0
Al Al11 1 0.11707900 0.74971400 0.67885400 1.0
S S12 1 0.69893700 0.06663100 0.65246300 1.0
S S13 1 0.35024900 0.34832200 0.63796100 1.0
S S14 1 0.92149300 0.63030900 0.16487400 1.0
S S15 1 0.93962200 0.64566200 0.99775600 1.0
S S16 1 0.84760000 0.81547600 0.28415800 1.0
S S17 1 0.53643200 0.85525000 0.61324700 1.0
S S18 1 0.66069700 0.02613200 0.01125700 1.0
S S19 1 0.89405000 0.41462900 0.46654400 1.0
S S20 1 0.41215400 0.09747600 0.30535800 1.0
S S21 1 0.33535000 0.32676500 0.14403200 1.0
S S22 1 0.24121200 0.14256700 0.52047300 1.0
S S23 1 0.48242500 0.90338200 0.45412300 1.0
S S24 1 0.29386800 0.07807700 0.81587400 1.0
S S25 1 0.92944400 0.38143700 0.74373400 1.0
S S26 1 0.01887100 0.35111600 0.30304400 1.0
S S27 1 0.84370100 0.19082300 0.12029700 1.0
S S28 1 0.75377000 0.80885700 0.43652900 1.0
S S29 1 0.60151300 0.31653900 0.81675700 1.0
