Final Magnetic Moment0.001 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-1.765 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density1.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCO2 |
Band Gap6.688 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Al (mp-134) | <1 0 0> | <1 0 0> | 0.000 | 195.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.000 | 195.7 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.000 | 313.2 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.001 | 79.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 0.001 | 142.0 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 1 0> | 0.001 | 105.8 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.001 | 195.7 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 0.001 | 264.4 |
Ge (mp-32) | <1 0 0> | <1 1 0> | 0.001 | 264.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 0.002 | 264.4 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 1> | 0.002 | 142.0 |
GaTe (mp-542812) | <0 1 0> | <1 0 1> | 0.002 | 189.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 0.003 | 53.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.003 | 117.4 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 1> | 0.003 | 118.4 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 0.003 | 284.4 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 1 0> | 0.003 | 264.4 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 0.003 | 212.8 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 0.003 | 234.9 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 0.003 | 79.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 0.003 | 212.8 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 0.003 | 234.9 |
Al (mp-134) | <1 1 1> | <0 1 0> | 0.004 | 142.2 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.004 | 117.4 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 0.004 | 274.0 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 1> | 0.004 | 236.7 |
MgO (mp-1265) | <1 1 0> | <1 1 1> | 0.004 | 177.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 0.004 | 264.4 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.004 | 117.4 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.004 | 212.8 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.004 | 117.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 0.005 | 142.2 |
C (mp-48) | <0 0 1> | <0 1 0> | 0.005 | 106.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 0.005 | 94.7 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 0.005 | 142.2 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 0.005 | 52.9 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 0.005 | 94.7 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 0.005 | 212.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.006 | 133.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 0.006 | 177.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 0.006 | 284.4 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 0.006 | 52.9 |
LaF3 (mp-905) | <1 0 0> | <1 1 0> | 0.006 | 52.9 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 0.006 | 53.2 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 0.006 | 248.8 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 0.006 | 177.6 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 0.006 | 248.8 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 0.007 | 53.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 0.007 | 106.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.007 | 195.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
8 | 3 | 3 | 0 | 0 | 0 |
3 | 5 | 2 | 0 | 0 | 0 |
3 | 2 | 6 | 0 | 0 | 0 |
0 | 0 | 0 | 2 | 0 | 0 |
0 | 0 | 0 | 0 | 4 | 0 |
0 | 0 | 0 | 0 | 0 | 2 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
158.9 | -56.3 | -46.1 | 0 | 0 | 0 |
-56.3 | 254.4 | -71.9 | 0 | 0 | 0 |
-46.1 | -71.9 | 203.6 | 0 | 0 | 0 |
0 | 0 | 0 | 559.8 | 0 | 0 |
0 | 0 | 0 | 0 | 247.3 | 0 |
0 | 0 | 0 | 0 | 0 | 545.8 |
Shear Modulus GV2 GPa |
Bulk Modulus KV4 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR4 GPa |
Shear Modulus GVRH2 GPa |
Bulk Modulus KVRH4 GPa |
Elastic Anisotropy0.63 |
Poisson's Ratio0.26 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.92 | 0.00 | 0.00 |
0.00 | 1.64 | 0.00 |
0.00 | 0.00 | 2.08 |
Dielectric Tensor εij (total) |
||
---|---|---|
2.19 | 0.00 | 0.00 |
0.00 | 1.77 | 0.00 |
0.00 | 0.00 | 2.28 |
Polycrystalline dielectric constant
εpoly∞
1.88
|
Polycrystalline dielectric constant
εpoly
2.08
|
Refractive Index n1.37 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SbN6Cl (mp-628690) | 0.7219 | 0.111 | 3 |
CsHC2 (mp-31476) | 0.6426 | 0.429 | 3 |
CSO (mp-634755) | 0.4781 | 0.106 | 3 |
CSO (mp-28240) | 0.5667 | 0.105 | 3 |
Cs2CN2 (mp-1029699) | 0.7183 | 0.000 | 3 |
CsCSN (mp-614311) | 0.7290 | 0.000 | 4 |
SnC2(SN)2 (mp-620404) | 0.7411 | 0.197 | 4 |
AuCClO (mp-561703) | 0.5907 | 0.146 | 4 |
TlAg(CN)2 (mp-621981) | 0.7484 | 0.253 | 4 |
TlAu(CN)2 (mp-569173) | 0.7227 | 0.156 | 4 |
CN (mp-27461) | 0.3497 | 0.499 | 2 |
CO2 (mp-11725) | 0.2186 | 0.007 | 2 |
CO2 (mp-644607) | 0.2382 | 0.011 | 2 |
CS2 (mp-2232) | 0.3410 | 0.225 | 2 |
CeSe2 (mp-1080275) | 0.3389 | 1.604 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C O |
Final Energy/Atom-7.6711 eV |
Corrected Energy-97.6716 eV
-97.6716 eV = -92.0533 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
|
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)