Basic Information
Formula
Nb3Se3S
MP-ID
mp-3295840
Elements
3
Sites
14
Density
6.1310
g/cm³
Volume
296.66
ų
Cell a
9.9986
Å
Cell b
9.9986
Å
Cell c
3.4266
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/m
Point Group
6/m
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 10.22 | 8.6590 | 100.0 | (1,0,-1,0) |
| 17.74 | 4.9993 | 28.8 | (2,-1,-1,0) |
| 20.51 | 4.3295 | 5.3 | (2,0,-2,0) |
| 27.25 | 3.2728 | 2.8 | (2,1,-3,0) |
| 27.25 | 3.2728 | 3.9 | (3,-1,-2,0) |
| 28.00 | 3.1862 | 38.8 | (1,0,-1,1) |
| 30.98 | 2.8863 | 10.6 | (3,0,-3,0) |
| 31.66 | 2.8264 | 9.3 | (2,-1,-1,1) |
| 33.35 | 2.6869 | 23.6 | (2,0,-2,1) |
| 35.93 | 2.4996 | 4.7 | (4,-2,-2,0) |
| 37.45 | 2.4016 | 75.2 | (4,-1,-3,0) |
| 38.02 | 2.3667 | 92.6 | (3,-1,-2,1) |
| 40.88 | 2.2075 | 15.0 | (3,0,-3,1) |
| 41.72 | 2.1648 | 1.7 | (4,0,-4,0) |
| 44.88 | 2.0194 | 54.1 | (4,-2,-2,1) |
| 45.67 | 1.9865 | 3.6 | (5,-2,-3,0) |
| 46.16 | 1.9667 | 16.8 | (4,-1,-3,1) |
| 48.16 | 1.8896 | 15.4 | (5,-1,-4,0) |
| 49.83 | 1.8301 | 1.7 | (4,0,-4,1) |
| 52.87 | 1.7318 | 6.7 | (5,0,-5,0) |
| 52.87 | 1.7318 | 3.3 | (5,-5,0,0) |
| 53.30 | 1.7186 | 14.4 | (5,-2,-3,1) |
| 53.48 | 1.7133 | 18.3 | (0,0,0,2) |
| 54.61 | 1.6807 | 2.6 | (1,0,-1,2) |
Energy Properties
Formation Energy/atom
-1.07084
eV/atom
Energy/atom
-18.95240
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.9524
eV/atom
Volume/atom
21.19
ų
c/a Ratio
0.3427
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0068
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nb · 0.429
Element Family
N/A
Solute Fraction
0.571
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.580
Family
Nb-rich Multi-Component
Matrix Element
Nb · 0.429
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295840
Reference Citation
The crystal structure and related material properties of Nb3Se3S were obtained from the Materials Project database (MP-ID: mp-3295840, 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_Nb3Se3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.99855697
_cell_length_b 9.99855726
_cell_length_c 3.42657619
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999661
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3Se3S
_chemical_formula_sum 'Nb6 Se6 S2'
_cell_volume 296.66458362
_cell_formula_units_Z 2
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
Nb Nb0 1 0.50766723 0.88692922 0.75000000 1.0
Nb Nb1 1 0.62073801 0.50766723 0.25000000 1.0
Nb Nb2 1 0.88692922 0.37926199 0.25000000 1.0
Nb Nb3 1 0.11307078 0.62073801 0.75000000 1.0
Nb Nb4 1 0.37926199 0.49233277 0.75000000 1.0
Nb Nb5 1 0.49233277 0.11307078 0.25000000 1.0
Se Se6 1 0.66372485 0.71996708 0.75000000 1.0
Se Se7 1 0.94375777 0.66372485 0.25000000 1.0
Se Se8 1 0.71996708 0.05624223 0.25000000 1.0
Se Se9 1 0.28003292 0.94375777 0.75000000 1.0
Se Se10 1 0.05624223 0.33627515 0.75000000 1.0
Se Se11 1 0.33627515 0.28003292 0.25000000 1.0
S S12 1 0.33333300 0.66666700 0.25000000 1.0
S S13 1 0.66666700 0.33333300 0.75000000 1.0
