Basic Information
Formula
NbInSe2
MP-ID
mp-1018116
Elements
3
Sites
4
Density
6.7165
g/cm³
Volume
90.40
ų
Cell a
3.5103
Å
Cell b
3.5104
Å
Cell c
8.4709
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
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 |
|---|---|---|---|
| 10.44 | 8.4709 | 6.3 | (0,0,0,1) |
| 20.97 | 4.2354 | 8.9 | (0,0,0,2) |
| 29.38 | 3.0402 | 18.7 | (0,1,-1,0) |
| 29.38 | 3.0400 | 37.4 | (1,0,-1,0) |
| 31.26 | 2.8615 | 3.7 | (0,1,-1,1) |
| 31.26 | 2.8614 | 7.3 | (1,0,-1,1) |
| 31.69 | 2.8236 | 10.0 | (0,0,0,3) |
| 36.38 | 2.4698 | 50.0 | (0,1,-1,2) |
| 36.38 | 2.4697 | 100.0 | (1,0,-1,2) |
| 42.70 | 2.1177 | 11.3 | (0,0,0,4) |
| 43.75 | 2.0689 | 5.2 | (0,1,-1,3) |
| 43.76 | 2.0689 | 10.4 | (1,0,-1,3) |
| 52.11 | 1.7552 | 27.5 | (1,1,-2,0) |
| 52.11 | 1.7551 | 13.7 | (2,-1,-1,0) |
| 52.67 | 1.7377 | 7.4 | (0,1,-1,4) |
| 52.67 | 1.7377 | 14.8 | (1,0,-1,4) |
| 54.14 | 1.6942 | 1.7 | (0,0,0,5) |
| 56.78 | 1.6215 | 2.3 | (1,1,-2,2) |
| 56.78 | 1.6214 | 1.1 | (2,-1,-1,2) |
| 60.95 | 1.5201 | 2.2 | (0,2,-2,0) |
| 60.95 | 1.5200 | 4.5 | (2,0,-2,0) |
| 62.28 | 1.4907 | 5.5 | (1,1,-2,3) |
| 62.29 | 1.4906 | 2.8 | (2,-1,-1,3) |
| 62.79 | 1.4799 | 3.3 | (0,1,-1,5) |
Energy Properties
Formation Energy/atom
-0.78359
eV/atom
Energy/atom
-19.76754
eV/atom
Energy above Hull
0.0241
eV/atom
Uncorrected Energy
-19.7675
eV/atom
Volume/atom
22.60
ų
c/a Ratio
2.4132
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
Se · 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
1.7174
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.234%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4347
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
5.244
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018116
Reference Citation
The crystal structure and related material properties of NbInSe2 were obtained from the Materials Project database (MP-ID: mp-1018116, 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_NbInSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51028858
_cell_length_b 3.51041995
_cell_length_c 8.47085550
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99876204
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbInSe2
_chemical_formula_sum 'Nb1 In1 Se2'
_cell_volume 90.39933133
_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 -0.00003294 -0.00006588 0.50000000 1.0
In In1 1 -0.00003170 -0.00005939 -0.00000000 1.0
Se Se2 1 0.33333182 0.66666264 0.69709437 1.0
Se Se3 1 0.33333182 0.66666264 0.30290563 1.0
