material

InSe
ID:

mp-22691
DOI:

10.17188/1198896

Tags: Indium selenide (1/1) - gamma 3R Indium selenide (1/1) Indium selenide - gamma

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.506 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.003 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
4.94 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
InSe
Band Gap
0.864 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
R3m [160]
Hall
R 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 1884 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
SiC (mp-7631) <0 0 1> <0 0 1> 0.000 58.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.000 58.1
C (mp-48) <1 0 1> <1 0 0> 0.001 220.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.001 101.7
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.006 217.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.012 275.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.017 43.6
Ge (mp-32) <1 0 0> <0 0 1> 0.021 232.3
PbS (mp-21276) <1 1 1> <0 0 1> 0.022 188.8
InAs (mp-20305) <1 0 0> <0 0 1> 0.023 305.0
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.025 305.0
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.026 275.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.026 232.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.029 116.2
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.031 220.2
C (mp-66) <1 0 0> <0 0 1> 0.032 101.7
Ge (mp-32) <1 1 1> <0 0 1> 0.032 58.1
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.035 220.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.035 305.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.036 232.3
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.047 220.2
BN (mp-984) <1 0 1> <1 0 0> 0.063 220.2
GaAs (mp-2534) <1 1 1> <0 0 1> 0.068 58.1
ZnO (mp-2133) <1 0 0> <0 0 1> 0.073 363.0
C (mp-48) <0 0 1> <0 0 1> 0.073 101.7
Cu (mp-30) <1 1 1> <0 0 1> 0.075 275.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.076 305.0
CdSe (mp-2691) <1 1 0> <0 0 1> 0.086 217.8
SiC (mp-8062) <1 1 0> <0 0 1> 0.087 217.8
WS2 (mp-224) <1 1 0> <0 0 1> 0.087 232.3
InSb (mp-20012) <1 1 1> <0 0 1> 0.088 232.3
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.088 232.3
C (mp-66) <1 1 0> <0 0 1> 0.089 72.6
Ni (mp-23) <1 1 1> <0 0 1> 0.090 188.8
GaSb (mp-1156) <1 1 0> <0 0 1> 0.092 217.8
Mg (mp-153) <1 0 0> <0 0 1> 0.093 217.8
Te2W (mp-22693) <0 1 0> <0 0 1> 0.093 217.8
GaSb (mp-1156) <1 0 0> <0 0 1> 0.095 305.0
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.096 217.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.096 58.1
Al (mp-134) <1 1 0> <0 0 1> 0.098 116.2
GaAs (mp-2534) <1 1 0> <0 0 1> 0.098 232.3
Au (mp-81) <1 1 1> <0 0 1> 0.099 275.9
TiO2 (mp-390) <1 0 0> <0 0 1> 0.100 261.4
InAs (mp-20305) <1 1 0> <0 0 1> 0.101 217.8
CdTe (mp-406) <1 1 1> <0 0 1> 0.102 232.3
PbSe (mp-2201) <1 1 0> <0 0 1> 0.102 217.8
SiC (mp-11714) <1 1 1> <0 0 1> 0.105 334.0
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.105 275.9
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.106 261.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
53 14 3 0 0 0
14 53 3 -0 0 0
3 3 6 0 0 0
0 -0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 20
Compliance Tensor Sij (10-12Pa-1)
20.5 -5.2 -6.7 -8.8 0 0
-5.2 20.5 -6.7 8.8 0 0
-6.7 -6.7 164 0 0 0
-8.8 8.8 0 956 0 0
0 0 0 0 956 -17.6
0 0 0 0 -17.6 51.3
Shear Modulus GV
11 GPa
Bulk Modulus KV
17 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
11 GPa
Elastic Anisotropy
20.75
Poisson's Ratio
0.26

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.01423 -0.09361
-0.09361 0.09361 0.00000 -0.01422 0.00000 0.00000
-0.01023 -0.01023 0.00977 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eij‖max
0.13314 C/m2
Crystallographic Direction vmax
0.00000
1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
7.63 -0.00 0.00
-0.00 7.63 -0.00
0.00 -0.00 6.82
Dielectric Tensor εij (total)
11.20 -0.00 0.00
-0.00 11.20 -0.00
0.00 -0.00 7.21
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
7.36
Polycrystalline dielectric constant εpoly
(total)
9.87
Refractive Index n
2.71
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GaGeTe (mp-8211) 0.5844 0.008 3
Mn(InTe2)2 (mp-675577) 0.5858 0.004 3
Tl2CdTe4 (mp-1025337) 0.6264 0.098 3
Cd(InSe2)2 (mp-568032) 0.6221 0.004 3
Zn(InSe2)2 (mp-34169) 0.6002 0.001 3
LiCoSiO4 (mp-762232) 0.7205 0.082 4
LiFeSiO4 (mp-762837) 0.7426 0.048 4
Cu6Hg3(AsS3)4 (mp-6287) 0.7395 0.002 4
LiFeSiO4 (mp-762623) 0.7307 0.063 4
ZnAgPS4 (mp-558807) 0.7222 0.000 4
GaSe (mp-568128) 0.1586 0.399 2
GaSe (mp-568263) 0.2644 0.000 2
GaTe (mp-10009) 0.2432 0.000 2
InSe (mp-1079260) 0.0903 0.000 2
InSe (mp-20485) 0.0997 0.003 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1002/adom.201500390
Single Crystal Growth of InSe 2D Microplates: The InSe microplate crystals with various areas from tens m2 to several mm2 were grown by CVT method[33] using ICl3 as a transport agent. Prior to the cr [...]
10.1002/ejic.201501197
A new metal-rich nickelindium selenide, Ni5.73InSe2, was synthesized by annealing a mixture of the elements with a 6:1:2 ratio at 650 C for 7 days with subsequent cooling to room temperature. Its cr [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition InSe.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: In_d Se
Final Energy/Atom
-3.6302 eV
Corrected Energy
-14.5210 eV
-14.5210 eV = -14.5210 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 2308
  • 41477
  • 640505
  • 640479
  • 640507
  • 1884
  • 640483
  • 23002
Submitted by
User remarks:
  • Indium selenide (1/1)

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)