Basic Information
Formula
Nb2CuS4
MP-ID
mp-1025305
Elements
3
Sites
7
Density
4.3698
g/cm³
Volume
143.50
ų
Cell a
3.6042
Å
Cell b
3.6042
Å
Cell c
12.7552
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
No
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 |
|---|---|---|---|
| 6.93 | 12.7552 | 29.9 | (0,0,0,1) |
| 13.89 | 6.3776 | 36.9 | (0,0,0,2) |
| 20.89 | 4.2518 | 75.4 | (0,0,0,3) |
| 27.98 | 3.1888 | 5.8 | (0,0,0,4) |
| 28.60 | 3.1214 | 22.8 | (1,0,-1,0) |
| 29.46 | 3.0319 | 50.0 | (1,-1,0,1) |
| 29.46 | 3.0319 | 100.0 | (1,0,-1,1) |
| 31.92 | 2.8036 | 93.2 | (1,0,-1,2) |
| 35.18 | 2.5511 | 5.6 | (0,0,0,5) |
| 35.68 | 2.5161 | 44.3 | (1,0,-1,3) |
| 40.44 | 2.2306 | 50.9 | (1,0,-1,4) |
| 45.94 | 1.9753 | 18.5 | (1,-1,0,5) |
| 45.94 | 1.9753 | 36.9 | (1,0,-1,5) |
| 50.06 | 1.8222 | 6.9 | (0,0,0,7) |
| 50.65 | 1.8021 | 74.8 | (2,-1,-1,0) |
| 52.05 | 1.7571 | 23.3 | (1,-1,0,6) |
| 52.05 | 1.7571 | 46.6 | (1,0,-1,6) |
| 52.79 | 1.7342 | 4.8 | (2,-1,-1,2) |
| 52.79 | 1.7342 | 2.4 | (1,1,-2,2) |
| 55.37 | 1.6592 | 29.5 | (2,-1,-1,3) |
| 57.83 | 1.5944 | 2.7 | (0,0,0,8) |
| 58.67 | 1.5737 | 1.4 | (1,0,-1,7) |
| 58.86 | 1.5689 | 5.2 | (2,-1,-1,4) |
| 59.20 | 1.5607 | 1.7 | (2,0,-2,0) |
Energy Properties
Formation Energy/atom
-0.75520
eV/atom
Energy/atom
-6.59112
eV/atom
Energy above Hull
0.4490
eV/atom
Uncorrected Energy
-6.3037
eV/atom
Volume/atom
20.50
ų
c/a Ratio
3.5390
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0011
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.362
Family
S-rich Multi-Component
Matrix Element
S · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025305
Reference Citation
The crystal structure and related material properties of Nb2CuS4 were obtained from the Materials Project database (MP-ID: mp-1025305, 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_Nb2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60422439
_cell_length_b 3.60422439
_cell_length_c 12.75524000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000723
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2CuS4
_chemical_formula_sum 'Nb2 Cu1 S4'
_cell_volume 143.49701866
_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
Nb Nb0 1 0.33333300 0.66666700 0.28109000 1.0
Nb Nb1 1 0.66666700 0.33333300 0.71891000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
S S3 1 0.33333300 0.66666700 0.10163200 1.0
S S4 1 0.66666700 0.33333300 0.89836800 1.0
S S5 1 0.33333300 0.66666700 0.62404700 1.0
S S6 1 0.66666700 0.33333300 0.37595300 1.0
