Basic Information
Formula
Mn(NbS2)2
MP-ID
mp-1025312
Elements
3
Sites
7
Density
4.7500
g/cm³
Volume
129.00
ų
Cell a
3.2891
Å
Cell b
3.2891
Å
Cell c
13.7690
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 |
|---|---|---|---|
| 6.42 | 13.7690 | 22.3 | (0,0,0,1) |
| 12.86 | 6.8845 | 41.4 | (0,0,0,2) |
| 19.34 | 4.5897 | 53.4 | (0,0,0,3) |
| 25.88 | 3.4423 | 7.8 | (0,0,0,4) |
| 31.41 | 2.8485 | 19.8 | (1,0,-1,0) |
| 32.09 | 2.7894 | 100.0 | (1,0,-1,1) |
| 32.51 | 2.7538 | 4.0 | (0,0,0,5) |
| 34.06 | 2.6321 | 58.5 | (1,0,-1,2) |
| 37.15 | 2.4202 | 43.4 | (1,0,-1,3) |
| 39.26 | 2.2948 | 5.7 | (0,0,0,6) |
| 41.13 | 2.1945 | 38.3 | (1,0,-1,4) |
| 45.83 | 1.9799 | 42.8 | (1,0,-1,5) |
| 46.15 | 1.9670 | 6.8 | (0,0,0,7) |
| 51.11 | 1.7870 | 39.2 | (1,0,-1,6) |
| 51.11 | 1.7870 | 19.6 | (1,-1,0,6) |
| 53.22 | 1.7211 | 4.0 | (0,0,0,8) |
| 55.91 | 1.6446 | 14.9 | (1,1,-2,0) |
| 55.91 | 1.6446 | 29.8 | (2,-1,-1,0) |
| 56.89 | 1.6186 | 3.2 | (1,0,-1,7) |
| 57.63 | 1.5996 | 1.9 | (1,1,-2,2) |
| 57.63 | 1.5996 | 3.9 | (2,-1,-1,2) |
| 59.73 | 1.5482 | 4.4 | (1,1,-2,3) |
| 59.73 | 1.5482 | 8.8 | (2,-1,-1,3) |
| 60.52 | 1.5299 | 1.9 | (0,0,0,9) |
Energy Properties
Formation Energy/atom
-0.87948
eV/atom
Energy/atom
-7.43865
eV/atom
Energy above Hull
0.4208
eV/atom
Uncorrected Energy
-7.1512
eV/atom
Volume/atom
18.43
ų
c/a Ratio
4.1862
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.5529
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.019790
μB/ų
Elastic Properties
KVRH
21.110
GPa
GVRH
9.018
GPa
Young's Modulus E
23.682
GPa
Poisson Ratio ν
0.313
Pugh Ratio K/G
2.341
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
-27.344
Lame λ
15.098
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
-27.3440
Homogeneous Poisson ν
0.3130
Debye Temperature
173.7
K
Sound Velocity
1,541.6
m/s
Homogeneity
0.3130
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025312
Reference Citation
The crystal structure and related material properties of Mn(NbS2)2 were obtained from the Materials Project database (MP-ID: mp-1025312, 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_Mn(NbS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28912765
_cell_length_b 3.28912765
_cell_length_c 13.76900900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999296
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn(NbS2)2
_chemical_formula_sum 'Mn1 Nb2 S4'
_cell_volume 129.00151288
_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
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb1 1 0.33333300 0.66666700 0.27545200 1.0
Nb Nb2 1 0.66666700 0.33333300 0.72454800 1.0
S S3 1 0.33333300 0.66666700 0.09883300 1.0
S S4 1 0.66666700 0.33333300 0.90116700 1.0
S S5 1 0.33333300 0.66666700 0.61374800 1.0
S S6 1 0.66666700 0.33333300 0.38625200 1.0
