material

Li2Se

ID:

mp-2286

DOI:

10.17188/1199025


Tags: Dilithium selenide Lithium selenide

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
-1.263 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
2.83 g/cm3

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

Decomposes To
Stable
Band Gap
2.975 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
MgO (mp-1265) <1 0 0> <1 0 0> 0.000 36.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.000 51.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.000 72.5
GaN (mp-804) <0 0 1> <1 1 1> 0.000 62.8
ZnO (mp-2133) <1 0 1> <1 0 0> 0.001 217.4
KCl (mp-23193) <1 0 0> <1 0 0> 0.003 326.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.005 72.5
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.005 153.7
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.005 102.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.007 36.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.007 51.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.007 145.0
PbS (mp-21276) <1 1 1> <1 1 1> 0.007 62.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.008 289.9
Cu (mp-30) <1 1 0> <1 1 0> 0.014 205.0
ZnO (mp-2133) <0 0 1> <1 1 1> 0.014 251.1
SiC (mp-11714) <0 0 1> <1 0 0> 0.016 289.9
SiC (mp-7631) <0 0 1> <1 0 0> 0.017 289.9
C (mp-48) <0 0 1> <1 0 0> 0.018 253.7
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.018 253.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.018 145.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.019 205.0
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.019 251.1
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.021 217.4
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.024 307.5
Ni (mp-23) <1 0 0> <1 1 0> 0.035 256.2
Al (mp-134) <1 0 0> <1 0 0> 0.039 145.0
MgO (mp-1265) <1 1 1> <1 0 0> 0.040 253.7
Al (mp-134) <1 1 0> <1 1 0> 0.040 205.0
Al (mp-134) <1 1 1> <1 1 1> 0.040 251.1
Ag (mp-124) <1 0 0> <1 0 0> 0.054 289.9
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.055 153.7
ZnO (mp-2133) <1 0 0> <1 1 1> 0.056 313.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.064 326.1
Ni (mp-23) <1 1 0> <1 1 0> 0.086 51.2
Ni (mp-23) <1 1 1> <1 1 1> 0.086 62.8
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.089 253.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.098 253.7
C (mp-66) <1 0 0> <1 0 0> 0.100 326.1
InP (mp-20351) <1 0 0> <1 0 0> 0.103 36.2
InP (mp-20351) <1 1 0> <1 1 0> 0.105 51.2
InP (mp-20351) <1 1 1> <1 1 1> 0.106 62.8
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.109 289.9
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.118 181.2
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.120 362.4
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.132 153.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.133 289.9
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.136 313.8
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.145 153.7
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.146 188.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
66 17 17 0 0 0
17 66 17 0 0 0
17 17 66 0 0 0
0 0 0 28 0 0
0 0 0 0 28 0
0 0 0 0 0 28
Compliance Tensor Sij (10-12Pa-1)
16.9 -3.5 -3.5 0 0 0
-3.5 16.9 -3.5 0 0 0
-3.5 -3.5 16.9 0 0 0
0 0 0 35.6 0 0
0 0 0 0 35.6 0
0 0 0 0 0 35.6
Shear Modulus GV
27 GPa
Bulk Modulus KV
34 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
34 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
34 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.19

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.32 -0.00 -0.00
-0.00 4.32 0.00
-0.00 -0.00 4.32
Dielectric Tensor εij (total)
7.84 0.00 0.00
0.00 7.84 0.00
0.00 0.00 7.84
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.32
Polycrystalline dielectric constant εpoly
(total)
7.84
Refractive Index n
2.08
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: Li_sv Se
Final Energy/Atom
-3.6984 eV
Corrected Energy
-11.0952 eV
-11.0952 eV = -11.0952 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 60433
  • 642354
  • 642355
  • 168446
  • 642353

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)