Basic Information
Formula
Nb2CoS4
MP-ID
mp-1025350
Elements
3
Sites
7
Density
4.9458
g/cm³
Volume
125.24
ų
Cell a
3.2922
Å
Cell b
3.2922
Å
Cell c
13.3421
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 |
|---|---|---|---|
| 6.62 | 13.3421 | 51.8 | (0,0,0,1) |
| 13.27 | 6.6710 | 44.7 | (0,0,0,2) |
| 19.96 | 4.4474 | 79.8 | (0,0,0,3) |
| 26.73 | 3.3355 | 16.7 | (0,0,0,4) |
| 31.38 | 2.8511 | 17.6 | (1,0,-1,0) |
| 31.38 | 2.8511 | 8.8 | (1,-1,0,0) |
| 32.10 | 2.7882 | 100.0 | (1,0,-1,1) |
| 32.10 | 2.7882 | 50.0 | (1,-1,0,1) |
| 33.58 | 2.6684 | 3.3 | (0,0,0,5) |
| 34.20 | 2.6217 | 61.2 | (1,0,-1,2) |
| 34.20 | 2.6217 | 30.6 | (1,-1,0,2) |
| 37.47 | 2.4002 | 43.8 | (1,0,-1,3) |
| 37.47 | 2.4002 | 21.9 | (1,-1,0,3) |
| 40.57 | 2.2237 | 9.9 | (0,0,0,6) |
| 41.67 | 2.1673 | 56.0 | (1,0,-1,4) |
| 46.62 | 1.9483 | 70.5 | (1,0,-1,5) |
| 47.72 | 1.9060 | 7.6 | (0,0,0,7) |
| 52.16 | 1.7534 | 51.9 | (1,0,-1,6) |
| 52.16 | 1.7534 | 26.0 | (1,-1,0,6) |
| 55.06 | 1.6678 | 5.5 | (0,0,0,8) |
| 55.85 | 1.6461 | 23.2 | (1,1,-2,0) |
| 55.85 | 1.6461 | 46.3 | (2,-1,-1,0) |
| 57.68 | 1.5982 | 2.3 | (1,1,-2,2) |
| 57.68 | 1.5982 | 4.6 | (2,-1,-1,2) |
Energy Properties
Formation Energy/atom
-0.81742
eV/atom
Energy/atom
-7.08679
eV/atom
Energy above Hull
0.4110
eV/atom
Uncorrected Energy
-6.7994
eV/atom
Volume/atom
17.89
ų
c/a Ratio
4.0526
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0100
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000080
μB/ų
Elastic Properties
KVRH
22.211
GPa
GVRH
63.614
GPa
Young's Modulus E
97.633
GPa
Poisson Ratio ν
-0.233
Pugh Ratio K/G
0.349
Vickers Hardness Est.
74.764
GPa
Ductility
Ductile
Anisotropy
-115,105.178
Lame λ
-20.198
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-115,105.1780
Homogeneous Poisson ν
-0.2330
Debye Temperature
436.2
K
Sound Velocity
3,832.6
m/s
Homogeneity
-0.2330
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025350
Reference Citation
The crystal structure and related material properties of Nb2CoS4 were obtained from the Materials Project database (MP-ID: mp-1025350, 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_Nb2CoS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29219705
_cell_length_b 3.29219705
_cell_length_c 13.34207500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998082
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2CoS4
_chemical_formula_sum 'Nb2 Co1 S4'
_cell_volume 125.23500427
_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 0.27312800 1.0
Nb Nb1 1 0.66666700 0.33333300 0.72687200 1.0
Co Co2 1 0.00000000 0.00000000 0.00000000 1.0
S S3 1 0.33333300 0.66666700 0.09135200 1.0
S S4 1 0.66666700 0.33333300 0.90864800 1.0
S S5 1 0.33333300 0.66666700 0.61244500 1.0
S S6 1 0.66666700 0.33333300 0.38755500 1.0
