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InSe

Elasticity Data ELA

MP-ID: mp-20485 · Space group: P6_3/mmc (#194)

Basic Information

Formula
InSe
MP-ID
mp-20485
Elements
2
Sites
8
Density
5.2202
g/cm³
Volume
246.56
ų
Cell a
4.0417
Å
Cell b
4.0417
Å
Cell c
17.4284
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
10.15 8.7142 39.1 (0,0,0,2)
20.38 4.3571 87.4 (0,0,0,4)
25.45 3.5002 39.2 (0,1,-1,0)
25.45 3.5002 78.4 (1,0,-1,0)
25.96 3.4317 54.9 (1,0,-1,1)
27.46 3.2480 4.1 (1,0,-1,2)
27.46 3.2480 2.0 (1,-1,0,2)
29.80 2.9981 85.2 (1,0,-1,3)
30.78 2.9047 5.5 (0,0,0,6)
32.82 2.7288 39.2 (1,0,-1,4)
36.38 2.4699 73.8 (1,0,-1,5)
40.35 2.2353 4.0 (1,0,-1,6)
41.45 2.1786 3.8 (0,0,0,8)
44.66 2.0289 85.3 (1,0,-1,7)
44.66 2.0289 42.7 (1,-1,0,7)
44.85 2.0209 100.0 (2,-1,-1,0)
46.11 1.9686 5.9 (2,-1,-1,2)
49.27 1.8496 2.3 (1,0,-1,8)
49.27 1.8496 1.1 (1,-1,0,8)
49.73 1.8333 47.4 (2,-1,-1,4)
52.27 1.7501 5.2 (0,2,-2,0)
52.27 1.7501 10.5 (2,0,-2,0)
52.55 1.7414 7.6 (2,0,-2,1)
54.13 1.6945 2.9 (1,0,-1,9)
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Energy Properties

Formation Energy/atom
-0.67673
eV/atom
Energy/atom
-19.12180
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.1218
eV/atom
Volume/atom
30.82
ų
c/a Ratio
4.3121

Electronic Properties

Metallic
Non-metal
Band Gap
0.459
eV
Direct Gap
Yes
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

KVRH
10.288
GPa
GVRH
8.123
GPa
Young's Modulus E
19.292
GPa
Poisson Ratio ν
0.187
Pugh Ratio K/G
1.267
Vickers Hardness Est.
2.166
GPa
Ductility
Ductile
Anisotropy
10.118
Lame λ
4.873
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
In · 0.500
Element Family
PostTransition-Noble
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
10.1180
Homogeneous Poisson ν
0.1870
Debye Temperature
155.4
K
Sound Velocity
1,375.3
m/s
Homogeneity
0.1870

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-20485
Reference Citation

The crystal structure and related material properties of InSe were obtained from the Materials Project database (MP-ID: mp-20485, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_InSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04173413
_cell_length_b   4.04173420
_cell_length_c   17.42844340
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999098
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InSe
_chemical_formula_sum   'In4 Se4'
_cell_volume   246.56121588
_cell_formula_units_Z   4
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
  In  In0  1  0.33333300  0.66666700  0.33030396  1.0
  In  In1  1  0.66666700  0.33333300  0.83030396  1.0
  In  In2  1  0.66666700  0.33333300  0.66969604  1.0
  In  In3  1  0.33333300  0.66666700  0.16969604  1.0
  Se  Se4  1  0.33333300  0.66666700  0.59732476  1.0
  Se  Se5  1  0.66666700  0.33333300  0.09732476  1.0
  Se  Se6  1  0.66666700  0.33333300  0.40267524  1.0
  Se  Se7  1  0.33333300  0.66666700  0.90267524  1.0
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