Basic Information
Formula
Sc2SeS
MP-ID
mp-3202219
Elements
3
Sites
4
Density
4.3669
g/cm³
Volume
76.41
ų
Cell a
6.5739
Å
Cell b
6.5739
Å
Cell c
6.5739
Å
α Angle
33.34
°
β Angle
33.34
°
γ Angle
33.34
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
Yes
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 |
|---|---|---|---|
| 14.28 | 6.2028 | 6.5 | (1,1,1) |
| 27.73 | 3.2170 | 5.5 | (0,1,0) |
| 27.73 | 3.2170 | 5.5 | (1,0,0) |
| 27.73 | 3.2170 | 5.5 | (0,0,1) |
| 28.79 | 3.1014 | 1.6 | (2,2,2) |
| 28.97 | 3.0818 | 1.0 | (1,0,1) |
| 28.97 | 3.0818 | 1.0 | (0,1,1) |
| 28.97 | 3.0818 | 1.0 | (1,1,0) |
| 33.52 | 2.6731 | 50.0 | (1,2,1) |
| 33.52 | 2.6731 | 100.0 | (2,1,1) |
| 36.61 | 2.4549 | 11.0 | (2,1,2) |
| 36.61 | 2.4549 | 5.5 | (2,2,1) |
| 43.78 | 2.0676 | 5.4 | (3,3,3) |
| 48.02 | 1.8947 | 15.5 | (3,2,3) |
| 48.02 | 1.8947 | 15.5 | (2,3,3) |
| 48.02 | 1.8947 | 15.5 | (3,3,2) |
| 48.26 | 1.8857 | 17.2 | (1,-1,0) |
| 48.26 | 1.8857 | 17.2 | (0,1,-1) |
| 48.26 | 1.8857 | 17.2 | (1,0,-1) |
| 56.95 | 1.6168 | 1.4 | (4,3,3) |
| 59.62 | 1.5507 | 6.8 | (4,4,4) |
| 60.04 | 1.5409 | 8.3 | (2,0,2) |
| 60.04 | 1.5409 | 8.3 | (0,2,2) |
| 60.04 | 1.5409 | 8.3 | (2,2,0) |
Energy Properties
Formation Energy/atom
-1.95248
eV/atom
Energy/atom
-13.23812
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.2381
eV/atom
Volume/atom
19.10
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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
Sc · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.429
Family
Sc-rich Multi-Component
Matrix Element
Sc · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3202219
Reference Citation
The crystal structure and related material properties of Sc2SeS were obtained from the Materials Project database (MP-ID: mp-3202219, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Sc2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57384969
_cell_length_b 6.57384995
_cell_length_c 6.57384997
_cell_angle_alpha 33.33956211
_cell_angle_beta 33.33955516
_cell_angle_gamma 33.33957278
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2SeS
_chemical_formula_sum 'Sc2 Se1 S1'
_cell_volume 76.40827404
_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
Sc Sc0 1 0.48984193 0.48984193 0.48984193 1.0
Sc Sc1 1 0.01017671 0.01017671 0.01017671 1.0
Se Se2 1 0.24997863 0.24997863 0.24997863 1.0
S S3 1 0.75000273 0.75000273 0.75000273 1.0
