material

Cs2Se

ID:

mp-1011695

DOI:

10.17188/1327938


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
Non-magnetic
Formation Energy / Atom
-1.074 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
3.72 g/cm3

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

Decomposes To
Stable
Band Gap
1.785 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
We have not yet calculated a detailed bandstructure for this material
  • 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]
TiO2 (mp-390) <0 0 1> <1 0 0> 0.000 72.3
MgO (mp-1265) <1 1 1> <1 1 1> 0.001 125.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.001 102.3
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.001 125.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.001 72.3
PbS (mp-21276) <1 1 0> <1 1 0> 0.003 102.3
PbS (mp-21276) <1 0 0> <1 0 0> 0.003 72.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.003 144.7
ZnO (mp-2133) <1 0 1> <1 0 0> 0.004 217.0
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.006 125.3
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.006 125.3
Cu (mp-30) <1 1 0> <1 1 0> 0.007 204.6
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.009 125.3
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.009 102.3
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.010 72.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.012 217.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.013 289.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.023 289.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.025 204.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.026 144.7
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.030 102.3
Al (mp-134) <1 1 0> <1 1 0> 0.047 204.6
Al (mp-134) <1 0 0> <1 0 0> 0.049 144.7
Ag (mp-124) <1 0 0> <1 0 0> 0.065 289.3
InP (mp-20351) <1 1 0> <1 1 0> 0.076 102.3
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.076 289.3
InP (mp-20351) <1 0 0> <1 0 0> 0.080 72.3
LiF (mp-1138) <1 0 0> <1 1 1> 0.116 250.6
ZnO (mp-2133) <1 1 1> <1 0 0> 0.119 289.3
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.124 217.0
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.124 204.6
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.138 289.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.147 289.3
C (mp-48) <1 0 0> <1 0 0> 0.171 289.3
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.175 217.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.181 289.3
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.216 102.3
Ni (mp-23) <1 1 1> <1 0 0> 0.223 217.0
Ge (mp-32) <1 0 0> <1 0 0> 0.244 289.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.246 144.7
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.250 289.3
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.251 289.3
Si (mp-149) <1 0 0> <1 0 0> 0.253 144.7
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.255 217.0
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.264 204.6
C (mp-66) <1 1 1> <1 0 0> 0.265 217.0
Mg (mp-153) <1 0 0> <1 0 0> 0.268 289.3
Te2W (mp-22693) <0 1 1> <1 0 0> 0.271 289.3
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.285 217.0
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.286 289.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
21 7 7 0 0 0
7 21 7 0 0 0
7 7 21 0 0 0
0 0 0 4 0 0
0 0 0 0 4 0
0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
57.7 -14.6 -14.6 0 0 0
-14.6 57.7 -14.6 0 0 0
-14.6 -14.6 57.7 0 0 0
0 0 0 257.1 0 0
0 0 0 0 257.1 0
0 0 0 0 0 257.1
Shear Modulus GV
5 GPa
Bulk Modulus KV
12 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
12 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
12 GPa
Elastic Anisotropy
0.41
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
65
U Values
--
Pseudopotentials
VASP PAW: Cs_sv Se
Final Energy/Atom
-2.8080 eV
Corrected Energy
-8.4240 eV
-8.4240 eV = -8.4240 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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  • Submission of predicted structures.
  • MP user submission

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)