Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.490 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 eVThe 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. |
Density2.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSeCl4 + Se |
Band Gap2.218 eVIn 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. |
Hermann MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 275.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 238.2 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 262.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 236.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 79.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 196.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 238.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 354.5 |
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 131.1 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 275.7 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 150.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 238.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 131.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 275.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 315.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 238.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 315.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 275.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 158.8 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 131.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 275.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 315.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 317.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 354.5 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 240.4 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 315.1 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 262.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 354.5 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 157.6 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 236.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 238.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 317.6 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 157.6 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 275.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 227.2 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 315.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 354.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 354.5 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 275.7 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 275.7 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 131.1 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 227.2 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 238.2 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 158.8 |
PbSe (mp-2201) | <1 1 1> | <1 0 -1> | 131.1 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 275.7 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 196.9 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 275.7 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 0> | 354.5 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 0> | 354.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
3 | 1 | 1 | 0 | 0 | 0 |
1 | 3 | 1 | 0 | -0 | 0 |
1 | 1 | 5 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | -0 |
0 | -0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | -0 | 0 | -0 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
363.5 | -86.9 | -55.2 | 0 | -95.4 | 0 |
-86.9 | 373.1 | -42.1 | 0 | 46.1 | 0 |
-55.2 | -42.1 | 221.7 | 0 | 0.2 | 0 |
0 | 0 | 0 | 1018.2 | 0 | -642.6 |
-95.4 | 46.1 | 0.2 | 0 | 825.6 | 0 |
0 | 0 | 0 | -642.6 | 0 | -2556.8 |
Shear Modulus GV1 GPa |
Bulk Modulus KV2 GPa |
Shear Modulus GR6 GPa |
Bulk Modulus KR2 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH2 GPa |
Elastic Anisotropy-4.20 |
Poisson's Ratio-0.11 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KPO3 (mp-675976) | 0.5357 | 1.511 | 3 |
H2CO2 (mp-625104) | 0.5823 | 0.547 | 3 |
H4N2O3 (mp-626006) | 0.5381 | 0.711 | 3 |
H4N2O3 (mp-625994) | 0.5444 | 0.701 | 3 |
KH2N (mp-24428) | 0.5683 | 0.000 | 3 |
BaH4(IO)2 (mp-24090) | 0.5882 | 0.001 | 4 |
SrH2I2O (mp-703295) | 0.5990 | 0.000 | 4 |
HSO3F (mp-643794) | 0.5134 | 0.577 | 4 |
BaH4(BrO)2 (mp-696806) | 0.6111 | 0.010 | 4 |
KH2I3O (mp-696649) | 0.6665 | 0.005 | 4 |
SeBr (mp-540943) | 0.2448 | 0.003 | 2 |
SeBr (mp-570589) | 0.4436 | 0.006 | 2 |
SCl (mp-28096) | 0.3876 | 0.000 | 2 |
SBr (mp-28099) | 0.3925 | 0.000 | 2 |
SCl2 (mp-28128) | 0.5259 | 0.053 | 2 |
NaH4CNO2 (mp-632685) | 0.7498 | 0.203 | 5 |
S (mp-608100) | 0.6823 | 0.440 | 1 |
S (mp-655141) | 0.6525 | 0.357 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Se Cl |
Final Energy/Atom-2.8652 eV |
Corrected Energy-45.8440 eV
-45.8440 eV = -45.8440 eV (uncorrected energy)
|
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)