material

InSe
ID:

mp-20485
DOI:

10.17188/1195613

Tags: Indium selenide (1/1)

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
-0.527 eV

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

Energy Above Hull / Atom
0.001 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
5.08 g/cm3

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

Decomposes To
InSe
Band Gap
0.458 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.000 274.4
PbS (mp-21276) <1 1 1> <0 0 1> 0.002 187.7
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.004 274.4
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.004 101.1
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.006 286.7
Ge (mp-32) <1 1 1> <0 0 1> 0.006 57.8
LiF (mp-1138) <1 1 0> <1 0 0> 0.006 71.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.007 57.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.009 57.8
Ge (mp-32) <1 1 0> <1 0 0> 0.012 143.3
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.013 286.7
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.017 286.7
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.021 231.1
GaAs (mp-2534) <1 0 0> <0 0 1> 0.022 231.1
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.022 286.7
GaAs (mp-2534) <1 1 0> <1 0 0> 0.023 143.3
GaAs (mp-2534) <1 1 1> <0 0 1> 0.026 57.8
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.029 216.6
C (mp-48) <0 0 1> <0 0 1> 0.030 101.1
Cu (mp-30) <1 1 1> <0 0 1> 0.031 274.4
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.033 143.3
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.034 248.3
Ge (mp-32) <1 0 0> <0 0 1> 0.034 231.1
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.036 292.4
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.038 292.4
InSb (mp-20012) <1 1 1> <0 0 1> 0.039 231.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.044 303.3
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.045 57.8
InAs (mp-20305) <1 1 0> <1 0 0> 0.046 215.0
Au (mp-81) <1 1 1> <0 0 1> 0.047 274.4
CdTe (mp-406) <1 1 1> <0 0 1> 0.049 231.1
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.050 303.3
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.052 215.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.056 43.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.059 115.5
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.059 286.7
SiC (mp-11714) <1 1 1> <0 0 1> 0.065 332.2
C (mp-66) <1 0 0> <0 0 1> 0.066 101.1
Al (mp-134) <1 0 0> <0 0 1> 0.068 115.5
SiC (mp-8062) <1 1 0> <1 0 0> 0.069 215.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.071 101.1
Te2W (mp-22693) <0 1 0> <0 0 1> 0.071 216.6
SiC (mp-8062) <1 0 0> <0 0 1> 0.072 303.3
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.077 332.2
TiO2 (mp-390) <1 0 0> <0 0 1> 0.077 260.0
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.080 215.0
Al (mp-134) <1 1 0> <0 0 1> 0.081 115.5
C (mp-66) <1 1 0> <0 0 1> 0.082 72.2
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.084 274.4
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.090 115.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
55 16 1 0 -0 0
16 55 1 0 0 0
1 1 4 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)
19.7 -5.7 -3.1 0 0 0
-5.7 19.7 -3.1 0 0 0
-3.1 -3.1 254.7 0 0 0
0 0 0 728.8 0 0
0 0 0 0 728.8 0
0 0 0 0 0 50.9
Shear Modulus GV
11 GPa
Bulk Modulus KV
17 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
10 GPa
Elastic Anisotropy
19.50
Poisson's Ratio
0.23

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -3.633 31.944 2.324 7.185
pack_evans_james -3.632 31.947 0.257 3.732
vinet -3.633 31.921 2.373 5.718
tait -3.633 31.922 0.260 5.883
birch_euler -3.633 31.938 0.292 0.751
pourier_tarantola -3.635 31.912 0.045 2.782
birch_lagrange -3.639 31.940 0.169 6.332
murnaghan -3.632 31.982 0.251 3.588
Equations reference

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cu6Hg3(AsS3)4 (mp-6287) 0.6921 0.001 4
In2Ag2GeS6 (mp-560386) 0.7070 0.013 4
LiMnPO4 (mp-868343) 0.6479 0.066 4
LiFePO4 (mp-761467) 0.6615 0.063 4
LiCoPO4 (mp-761709) 0.7011 0.066 4
GaSe (mp-11342) 0.2593 0.000 2
GaTe (mp-10009) 0.2205 0.004 2
GaSe (mp-568263) 0.2406 0.001 2
GaSe (mp-568128) 0.0709 0.417 2
InSe (mp-22691) 0.0710 0.000 2
GaGeTe (mp-8211) 0.5380 0.006 3
In5AgTe8 (mp-569813) 0.5749 0.000 3
Mn(InTe2)2 (mp-675577) 0.5938 0.000 3
Tl2CdTe4 (mp-1025337) 0.5470 0.087 3
Tl2CdTe4 (mp-1025299) 0.5896 0.084 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Se In_d
Final Energy/Atom
-3.6323 eV
Corrected Energy
-29.0583 eV
-29.0583 eV = -29.0583 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 30377
Submitted by

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)