Tm15S22
Traditional Materials TRAMP-ID: mp-637631 · Space group: C2/m (#12)
Basic Information
Formula
Tm15S22
MP-ID
mp-637631
Elements
2
Sites
37
Density
6.4723
g/cm³
Volume
831.11
ų
Cell a
19.3721
Å
Cell b
19.3721
Å
Cell c
11.1978
Å
α Angle
89.08
°
β Angle
89.08
°
γ Angle
11.41
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 7.90 | 11.1964 | 2.0 | (0,0,1) |
| 9.18 | 9.6369 | 5.5 | (2,2,0) |
| 9.20 | 9.6143 | 4.2 | (1,1,-1) |
| 12.02 | 7.3628 | 1.3 | (2,2,1) |
| 13.78 | 6.4246 | 1.1 | (3,3,0) |
| 15.83 | 5.5982 | 1.3 | (0,0,2) |
| 16.02 | 5.5340 | 18.4 | (3,3,-1) |
| 16.42 | 5.3994 | 3.0 | (1,1,2) |
| 18.41 | 4.8184 | 1.2 | (4,4,0) |
| 20.88 | 4.2547 | 9.9 | (3,3,2) |
| 23.07 | 3.8547 | 2.8 | (5,5,0) |
| 23.84 | 3.7321 | 83.0 | (0,0,3) |
| 24.13 | 3.6888 | 2.3 | (2,1,0) |
| 24.54 | 3.6272 | 29.0 | (1,0,1) |
| 24.54 | 3.6268 | 100.0 | (5,5,-1) |
| 24.57 | 3.6236 | 2.6 | (1,0,-1) |
| 25.45 | 3.4993 | 7.4 | (2,2,3) |
| 25.46 | 3.4987 | 28.2 | (2,1,-1) |
| 25.74 | 3.4615 | 19.5 | (2,2,-3) |
| 27.03 | 3.2994 | 49.0 | (3,2,1) |
| 27.14 | 3.2860 | 4.8 | (3,2,-1) |
| 27.89 | 3.1991 | 50.6 | (5,5,2) |
| 28.20 | 3.1644 | 3.0 | (1,0,2) |
| 28.24 | 3.1597 | 49.7 | (1,0,-2) |
Energy Properties
Formation Energy/atom
-2.31136
eV/atom
Energy/atom
-21.32662
eV/atom
Energy above Hull
0.0636
eV/atom
Uncorrected Energy
-6.2785
eV/atom
Volume/atom
22.46
ų
c/a Ratio
0.5780
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0012
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 · 0.595
Element Family
N/A
Solute Fraction
0.405
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.542
Family
Binary Alloy
Matrix Element
S · 0.595
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-637631
Reference Citation
The crystal structure and related material properties of Tm15S22 were obtained from the Materials Project database (MP-ID: mp-637631, 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_Tm15S22
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.37211957
_cell_length_b 19.37211957
_cell_length_c 11.19781461
_cell_angle_alpha 89.08136278
_cell_angle_beta 89.08136278
_cell_angle_gamma 11.40836379
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm15S22
_chemical_formula_sum 'Tm15 S22'
_cell_volume 831.10982211
_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
Tm Tm0 1 0.23445400 0.23445400 0.35297700 1.0
Tm Tm1 1 0.43102100 0.43102100 0.35716700 1.0
Tm Tm2 1 0.56897900 0.56897900 0.64283300 1.0
Tm Tm3 1 0.76554600 0.76554600 0.64702300 1.0
Tm Tm4 1 0.39507200 0.39507200 0.01055400 1.0
Tm Tm5 1 0.60492800 0.60492800 0.98944600 1.0
Tm Tm6 1 0.03950300 0.03950300 0.27245300 1.0
Tm Tm7 1 0.86670900 0.86670900 0.65750300 1.0
Tm Tm8 1 0.13329100 0.13329100 0.34249700 1.0
Tm Tm9 1 0.70121900 0.70121900 0.05678600 1.0
Tm Tm10 1 0.15709100 0.15709000 0.69444500 1.0
Tm Tm11 1 0.96049700 0.96049700 0.72754700 1.0
Tm Tm12 1 0.50000000 0.50000000 0.00000000 1.0
Tm Tm13 1 0.84290900 0.84290900 0.30555500 1.0
Tm Tm14 1 0.29878100 0.29878100 0.94321400 1.0
S S15 1 0.40993600 0.40993600 0.75183400 1.0
S S16 1 0.05271300 0.05271300 0.49790500 1.0
S S17 1 0.94728700 0.94728700 0.50209500 1.0
S S18 1 0.95110600 0.95110600 0.96849100 1.0
S S19 1 0.22015300 0.22015300 0.59197700 1.0
S S20 1 0.77984700 0.77984700 0.40802300 1.0
S S21 1 0.68620700 0.68620700 0.30749800 1.0
S S22 1 0.66669000 0.66669000 0.85058700 1.0
S S23 1 0.33331000 0.33331000 0.14941300 1.0
S S24 1 0.31379300 0.31379300 0.69250200 1.0
S S25 1 0.49275500 0.49275500 0.23849500 1.0
S S26 1 0.75510500 0.75510500 0.87963400 1.0
S S27 1 0.50724500 0.50724500 0.76150500 1.0
S S28 1 0.04889400 0.04889400 0.03150900 1.0
S S29 1 0.63383500 0.63383500 0.53851600 1.0
S S30 1 0.85295600 0.85295600 0.90739100 1.0
S S31 1 0.09295400 0.09295400 0.79371100 1.0
S S32 1 0.24489500 0.24489500 0.12036600 1.0
S S33 1 0.90704600 0.90704600 0.20628900 1.0
S S34 1 0.14704400 0.14704400 0.09260900 1.0
S S35 1 0.59006400 0.59006400 0.24816600 1.0
S S36 1 0.36616500 0.36616500 0.46148400 1.0
