Basic Information
Formula
NbInS2
MP-ID
mp-1018022
Elements
3
Sites
4
Density
5.3466
g/cm³
Volume
84.43
ų
Cell a
3.3390
Å
Cell b
3.3388
Å
Cell c
8.7456
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
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 |
|---|---|---|---|
| 10.11 | 8.7456 | 2.7 | (0,0,0,1) |
| 20.31 | 4.3728 | 92.5 | (0,0,0,2) |
| 30.67 | 2.9152 | 8.7 | (0,0,0,3) |
| 30.93 | 2.8916 | 58.1 | (1,0,-1,0) |
| 30.93 | 2.8914 | 28.9 | (0,1,-1,0) |
| 32.62 | 2.7454 | 100.0 | (1,0,-1,1) |
| 32.62 | 2.7453 | 50.3 | (0,1,-1,1) |
| 37.28 | 2.4119 | 21.0 | (1,0,-1,2) |
| 37.28 | 2.4118 | 10.3 | (0,1,-1,2) |
| 41.29 | 2.1864 | 20.2 | (0,0,0,4) |
| 44.11 | 2.0530 | 97.8 | (1,0,-1,3) |
| 44.11 | 2.0529 | 49.0 | (0,1,-1,3) |
| 52.47 | 1.7440 | 10.0 | (1,0,-1,4) |
| 52.47 | 1.7439 | 4.9 | (0,1,-1,4) |
| 55.00 | 1.6695 | 16.2 | (2,-1,-1,0) |
| 55.01 | 1.6694 | 32.4 | (1,1,-2,0) |
| 59.25 | 1.5597 | 10.3 | (2,-1,-1,2) |
| 59.25 | 1.5596 | 20.6 | (1,1,-2,2) |
| 62.01 | 1.4966 | 12.0 | (1,0,-1,5) |
| 62.01 | 1.4966 | 6.0 | (0,1,-1,5) |
| 63.86 | 1.4576 | 9.7 | (0,0,0,6) |
| 64.30 | 1.4487 | 1.7 | (2,-1,-1,3) |
| 64.30 | 1.4487 | 3.5 | (1,1,-2,3) |
| 64.45 | 1.4458 | 6.3 | (2,0,-2,0) |
Energy Properties
Formation Energy/atom
-1.11417
eV/atom
Energy/atom
-6.39799
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.8436
eV/atom
Volume/atom
21.11
ų
c/a Ratio
2.6193
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
S · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.2087
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.396%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4495
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-40.962
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018022
Reference Citation
The crystal structure and related material properties of NbInS2 were obtained from the Materials Project database (MP-ID: mp-1018022, 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_NbInS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33894937
_cell_length_b 3.33877186
_cell_length_c 8.74560753
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00175885
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbInS2
_chemical_formula_sum 'Nb1 In1 S2'
_cell_volume 84.43247038
_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 0.33320558 0.66641316 0.50000000 1.0
In In1 1 0.00024876 0.00049953 -0.00000000 1.0
S S2 1 0.99992233 0.99984466 0.67894648 1.0
S S3 1 0.99992233 0.99984466 0.32105352 1.0
