S
Traditional Materials TRAMP-ID: mp-1065250 · Space group: P2_1/c (#14)
Basic Information
Formula
S
MP-ID
mp-1065250
Elements
1
Sites
4
Density
1.5804
g/cm³
Volume
134.77
ų
Cell a
4.9380
Å
Cell b
3.7229
Å
Cell c
7.3311
Å
α Angle
89.54
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 12.07 | 7.3309 | 1.4 | (0,0,1) |
| 21.70 | 4.0955 | 100.0 | (1,0,1) |
| 24.28 | 3.6655 | 54.1 | (0,0,2) |
| 32.43 | 2.7610 | 15.5 | (1,1,1) |
| 32.58 | 2.7486 | 14.7 | (1,1,-1) |
| 36.39 | 2.4690 | 2.0 | (2,0,0) |
| 41.22 | 2.1901 | 14.5 | (1,0,3) |
| 44.01 | 2.0576 | 15.7 | (2,1,0) |
| 44.23 | 2.0478 | 2.1 | (2,0,2) |
| 48.05 | 1.8937 | 4.5 | (1,1,3) |
| 48.37 | 1.8817 | 3.9 | (1,1,-3) |
| 48.93 | 1.8614 | 5.9 | (0,2,0) |
| 49.75 | 1.8327 | 5.7 | (0,0,4) |
| 50.79 | 1.7977 | 10.0 | (2,1,2) |
| 51.00 | 1.7908 | 9.2 | (2,1,-2) |
| 54.02 | 1.6975 | 6.0 | (1,2,1) |
| 54.22 | 1.6917 | 5.5 | (1,2,-1) |
| 55.16 | 1.6651 | 4.3 | (0,2,2) |
| 55.55 | 1.6543 | 3.6 | (0,2,-2) |
| 62.99 | 1.4756 | 5.3 | (3,1,1) |
| 63.08 | 1.4737 | 5.1 | (3,1,-1) |
| 65.58 | 1.4234 | 3.4 | (1,2,3) |
| 66.11 | 1.4133 | 2.6 | (1,2,-3) |
| 66.53 | 1.4055 | 2.9 | (1,0,5) |
Energy Properties
Formation Energy/atom
0.34763
eV/atom
Energy/atom
-7.68641
eV/atom
Energy above Hull
0.3476
eV/atom
Uncorrected Energy
-3.7888
eV/atom
Volume/atom
33.69
ų
c/a Ratio
1.4846
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 1.000
Element Family
N/A
Solute Fraction
0.000
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.373
Family
Pure Metal
Matrix Element
S · 1.000
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1065250
Reference Citation
The crystal structure and related material properties of S were obtained from the Materials Project database (MP-ID: mp-1065250, 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_S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93800100
_cell_length_b 3.72286500
_cell_length_c 7.33113612
_cell_angle_alpha 89.53723717
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S
_chemical_formula_sum S4
_cell_volume 134.76762632
_cell_formula_units_Z 4
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
S S0 1 0.34688300 0.22716400 0.26056000 1.0
S S1 1 0.15311700 0.72716400 0.26056000 1.0
S S2 1 0.84688300 0.27283600 0.73944000 1.0
S S3 1 0.65311700 0.77283600 0.73944000 1.0
