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-1.415 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.685 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] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <0 0 1> | 235.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 235.1 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 235.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 78.4 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 156.7 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 235.1 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 313.4 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 235.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 237.4 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 316.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 237.4 |
Si (mp-149) | <1 0 0> | <1 0 0> | 237.4 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 293.7 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 79.1 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 123.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 158.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 316.5 |
Cu (mp-30) | <1 1 0> | <1 0 -1> | 293.7 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 228.6 |
Mg (mp-153) | <1 1 0> | <1 0 -1> | 293.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 316.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 237.4 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 0> | 228.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 293.7 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 97.9 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 237.4 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 114.3 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 158.3 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 228.6 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 237.4 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 237.4 |
C (mp-66) | <1 1 0> | <1 0 -1> | 293.7 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 293.7 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 195.8 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 237.4 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 139.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 293.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 316.5 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 237.4 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 158.3 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 316.5 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 316.5 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 237.4 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 237.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 237.4 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 -1> | 195.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 237.4 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 79.1 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 316.5 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 316.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
1 | 1 | 0 | 0 | 0 | 0 |
1 | 2 | 0 | 0 | 0 | 0 |
0 | 0 | 2 | 0 | -0 | 0 |
0 | 0 | 0 | 0 | 0 | -0 |
0 | 0 | -0 | 0 | 0 | 0 |
0 | 0 | 0 | -0 | 0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
898.1 | -217.5 | -132.1 | 0 | -382.3 | 0 |
-217.5 | 529.5 | 15.1 | 0 | 67.8 | 0 |
-132.1 | 15.1 | 635.2 | 0 | 457.6 | 0 |
0 | 0 | 0 | 2629.7 | 0 | 273.4 |
-382.3 | 67.8 | 457.6 | 0 | 2675.1 | 0 |
0 | 0 | 0 | 273.4 | 0 | 1634 |
Shear Modulus GV1 GPa |
Bulk Modulus KV1 GPa |
Shear Modulus GR0 GPa |
Bulk Modulus KR1 GPa |
Shear Modulus GVRH1 GPa |
Bulk Modulus KVRH1 GPa |
Elastic Anisotropy1.03 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KBF4 (mp-676049) | 0.4450 | 0.074 | 3 |
H4BrN (mp-23675) | 0.4418 | 0.000 | 3 |
H4IN (mp-643062) | 0.4238 | 0.000 | 3 |
SiH3F (mp-28289) | 0.3554 | 0.024 | 3 |
BNF8 (mp-4674) | 0.3942 | 0.000 | 3 |
BP(IBr)3 (mp-567433) | 0.4429 | 0.000 | 4 |
CsOsNO3 (mp-561383) | 0.5527 | 0.000 | 4 |
SiC(ClF)3 (mp-554491) | 0.5428 | 0.311 | 4 |
KBCF6 (mp-559721) | 0.5068 | 0.200 | 4 |
H4NClO4 (mp-698084) | 0.5437 | 0.350 | 4 |
SnBr4 (mp-23216) | 0.0568 | 0.000 | 2 |
TiCl4 (mp-30092) | 0.1476 | 0.000 | 2 |
TiBr4 (mp-27634) | 0.1000 | 0.001 | 2 |
HfI4 (mp-567273) | 0.1536 | 0.030 | 2 |
GeBr4 (mp-567604) | 0.1420 | 0.000 | 2 |
H24C8S(NO2)2 (mp-707249) | 0.5073 | 0.143 | 5 |
H10C3NClO4 (mp-554570) | 0.6273 | 0.586 | 5 |
H12C4NClO4 (mp-24767) | 0.5004 | 0.554 | 5 |
AgH4WS4N (mp-643431) | 0.6555 | 0.020 | 5 |
GaH12C4NCl3 (mp-600257) | 0.6875 | 0.080 | 5 |
BH11C4NClF4 (mp-559235) | 0.7076 | 0.113 | 6 |
BH11C4BrNF4 (mp-554318) | 0.7079 | 0.111 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d Cl |
Final Energy/Atom-3.2167 eV |
Corrected Energy-64.3347 eV
-64.3347 eV = -64.3347 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)