material

ScSe

ID:

mp-1782

DOI:

10.17188/1192713


Tags: Scandium 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
-1.592 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
5.00 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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]
LiF (mp-1138) <1 0 0> <1 0 0> 0.000 150.1
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.002 208.0
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.007 90.1
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.009 210.2
Si (mp-149) <1 1 1> <1 1 1> 0.009 52.0
Al (mp-134) <1 1 0> <1 1 0> 0.010 254.8
Si (mp-149) <1 1 0> <1 1 0> 0.010 42.5
Si (mp-149) <1 0 0> <1 0 0> 0.011 30.0
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.011 52.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.012 42.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.014 30.0
GaN (mp-804) <1 0 0> <1 0 0> 0.020 270.2
C (mp-66) <1 1 1> <1 1 1> 0.028 156.0
SiC (mp-7631) <1 0 1> <1 0 0> 0.033 240.2
C (mp-48) <0 0 1> <1 0 0> 0.036 210.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.037 42.5
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.038 156.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.038 254.8
Ag (mp-124) <1 1 1> <1 1 1> 0.044 208.0
GaP (mp-2490) <1 1 1> <1 1 1> 0.053 52.0
GaP (mp-2490) <1 1 0> <1 1 0> 0.056 42.5
Mg (mp-153) <0 0 1> <1 0 0> 0.059 210.2
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.063 127.4
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.063 127.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.065 30.0
C (mp-66) <1 1 0> <1 1 0> 0.067 339.7
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.067 127.4
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.068 52.0
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.097 270.2
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.099 52.0
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.101 240.2
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.105 42.5
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.110 208.0
Au (mp-81) <1 1 1> <1 1 1> 0.111 208.0
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.116 169.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.122 30.0
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.144 330.3
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.145 127.4
Cu (mp-30) <1 1 1> <1 1 1> 0.148 156.0
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.149 208.0
GaSe (mp-1943) <1 0 0> <1 0 0> 0.151 270.2
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.167 254.8
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.177 84.9
C (mp-66) <1 0 0> <1 1 0> 0.177 339.7
Mg (mp-153) <1 1 1> <1 1 0> 0.178 297.3
TiO2 (mp-390) <1 0 0> <1 0 0> 0.190 150.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.193 254.8
Ge (mp-32) <1 0 0> <1 0 0> 0.196 270.2
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.211 339.7
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.212 339.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
187 27 27 0 0 0
27 187 27 0 0 0
27 27 187 0 0 0
0 0 0 21 0 0
0 0 0 0 21 0
0 0 0 0 0 21
Compliance Tensor Sij (10-12Pa-1)
5.5 -0.7 -0.7 0 0 0
-0.7 5.5 -0.7 0 0 0
-0.7 -0.7 5.5 0 0 0
0 0 0 48.5 0 0
0 0 0 0 48.5 0
0 0 0 0 0 48.5
Shear Modulus GV
44 GPa
Bulk Modulus KV
81 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
81 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
81 GPa
Elastic Anisotropy
2.57
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Se
Final Energy/Atom
-6.5021 eV
Corrected Energy
-13.0041 eV
-13.0041 eV = -13.0041 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44972
  • 651805

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)