material

InSe

ID:

mp-22691

DOI:

10.17188/1198896


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

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
Unknown
Formation Energy / Atom
-0.528 eV

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

Energy Above Hull / Atom
0.000 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
Stable
Band Gap
0.537 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

Band Structure

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

sign indicates spin ↑ ↓

  • 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:
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 -6.6 -8.8 0 0
-5.2 20.5 -6.6 8.8 0 0
-6.6 -6.6 163.8 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 0.09359
0.09359 -0.09359 0.00000 -0.01423 0.00000 0.00000
-0.01023 -0.01023 0.00977 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.09415 C/m2
Crystallographic Direction vmax
0.00000
1.00000
0.14286

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
7.54 -0.04 -0.29
-0.04 7.59 -0.17
-0.29 -0.17 6.41
Dielectric Tensor εij (total)
10.93 -0.14 -0.99
-0.14 11.08 -0.59
-0.99 -0.59 7.02
Polycrystalline dielectric constant εpoly
(electronic contribution)
7.18
Polycrystalline dielectric constant εpoly
(total)
9.68
Refractive Index n
2.68
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Se In_d
Final Energy/Atom
-3.6337 eV
Corrected Energy
-14.5350 eV
-14.5350 eV = -14.5350 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 1884
  • 23002
  • 2308
  • 41477

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)