Al2S3
传统材料 TRAMP-ID: mp-643430 · Space group: P1 (#1)
Basic Information
Formula
Al2S3
MP-ID
mp-643430
Elements
2
Sites
30
Density
1.6496
g/cm³
Volume
906.92
ų
Cell a
7.7386
Å
Cell b
7.3492
Å
Cell c
20.9402
Å
α Angle
81.49
°
β Angle
100.10
°
γ Angle
129.25
°
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 |
|---|---|---|---|
| 4.29 | 20.5912 | 100.0 | (0,0,1) |
| 8.59 | 10.2956 | 22.0 | (0,0,2) |
| 12.90 | 6.8637 | 7.1 | (0,0,3) |
| 13.16 | 6.7258 | 1.3 | (1,-1,-1) |
| 13.23 | 6.6938 | 1.4 | (1,-1,0) |
| 14.45 | 6.1300 | 14.6 | (1,-1,-2) |
| 14.62 | 6.0583 | 3.2 | (1,-1,1) |
| 14.87 | 5.9588 | 10.8 | (1,0,0) |
| 15.03 | 5.8945 | 7.4 | (1,0,-1) |
| 15.59 | 5.6848 | 4.0 | (0,1,0) |
| 15.92 | 5.5673 | 13.8 | (1,0,1) |
| 15.97 | 5.5493 | 2.1 | (0,1,1) |
| 16.37 | 5.4141 | 2.4 | (1,0,-2) |
| 16.78 | 5.2826 | 5.8 | (1,-1,-3) |
| 17.03 | 5.2064 | 9.8 | (1,-1,2) |
| 17.45 | 5.0819 | 1.3 | (0,1,2) |
| 17.98 | 4.9338 | 4.1 | (1,0,2) |
| 18.19 | 4.8775 | 7.7 | (0,1,-2) |
| 18.65 | 4.7584 | 1.5 | (1,0,-3) |
| 19.79 | 4.4863 | 5.7 | (0,1,3) |
| 20.76 | 4.2791 | 1.5 | (1,0,3) |
| 21.57 | 4.1192 | 4.7 | (1,0,-4) |
| 22.73 | 3.9113 | 2.1 | (0,1,4) |
| 23.21 | 3.8330 | 1.2 | (2,-1,-1) |
Energy Properties
Formation Energy/atom
-0.69104
eV/atom
Energy/atom
-8.20430
eV/atom
Energy above Hull
0.5459
eV/atom
Uncorrected Energy
-4.4907
eV/atom
Volume/atom
30.23
ų
c/a Ratio
2.7059
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.9764
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001080
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
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-643430
Reference Citation
The crystal structure and related material properties of Al2S3 were obtained from the Materials Project database (MP-ID: mp-643430, 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 7.73859583
_cell_length_b 7.34919072
_cell_length_c 20.94019171
_cell_angle_alpha 81.49163827
_cell_angle_beta 100.10349445
_cell_angle_gamma 129.24587715
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2S3
_chemical_formula_sum 'Al12 S18'
_cell_volume 906.92279541
_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 0.43406900 0.33201800 0.80693200 1.0
Al Al1 1 0.36150800 0.03047300 0.25591500 1.0
Al Al2 1 0.68533900 0.65065700 0.64076800 1.0
Al Al3 1 0.02608300 0.71913900 0.89170600 1.0
Al Al4 1 0.51821500 0.83884400 0.57148600 1.0
Al Al5 1 0.47976900 0.79907400 0.81253600 1.0
Al Al6 1 0.39383700 0.51401200 0.48329300 1.0
Al Al7 1 0.67707300 0.01289500 0.37433100 1.0
Al Al8 1 0.23865100 0.39265700 0.87865600 1.0
Al Al9 1 0.08826200 0.44318400 0.98119200 1.0
Al Al10 1 0.31316500 0.99786600 0.67483200 1.0
Al Al11 1 0.52180200 0.63066300 0.32113600 1.0
S S12 1 0.99656900 0.37027000 0.34758600 1.0
S S13 1 0.37822800 0.00476200 0.36217700 1.0
S S14 1 0.74933300 0.71179400 0.83516400 1.0
S S15 1 0.06588500 0.70616100 0.00156900 1.0
S S16 1 0.58289200 0.96823900 0.71616000 1.0
S S17 1 0.23371700 0.31547300 0.38553500 1.0
S S18 1 0.31914200 0.36836900 0.98822800 1.0
S S19 1 0.17137000 0.51395100 0.53482000 1.0
S S20 1 0.97660600 0.68041600 0.69439900 1.0
S S21 1 0.37277000 0.99340700 0.85559900 1.0
S S22 1 0.71700400 0.90065300 0.48013500 1.0
S S23 1 0.60793100 0.41731300 0.54544100 1.0
S S24 1 0.07285400 0.78443400 0.18403300 1.0
S S25 1 0.58966400 0.45459700 0.25751800 1.0
S S26 1 0.37512100 0.33312900 0.69625600 1.0
S S27 1 0.91351300 0.34419800 0.87867800 1.0
S S28 1 0.37236800 0.05049300 0.56287000 1.0
S S29 1 0.76726300 0.72086100 0.18516600 1.0
