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-0.431 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. |
Density4.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.994 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 271.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 271.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 217.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 271.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 271.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 271.7 |
CdS (mp-672) | <0 0 1> | <0 1 -1> | 77.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 326.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 163.0 |
CdS (mp-672) | <1 1 0> | <0 1 -1> | 155.9 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 243.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 217.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 245.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 271.7 |
AlN (mp-661) | <1 0 1> | <0 1 -1> | 233.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 265.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 271.7 |
TePb (mp-19717) | <1 1 0> | <0 1 -1> | 233.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 163.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 -1> | 233.8 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 311.8 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 265.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 326.0 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 113.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 326.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 311.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 271.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 326.0 |
GaSe (mp-1943) | <1 1 0> | <0 1 0> | 243.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 -1> | 155.9 |
KCl (mp-23193) | <1 1 0> | <0 1 -1> | 233.8 |
BN (mp-984) | <0 0 1> | <1 -1 0> | 250.8 |
BN (mp-984) | <1 0 0> | <1 0 1> | 214.1 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 265.8 |
BN (mp-984) | <1 1 1> | <0 0 1> | 271.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 217.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 271.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 271.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 163.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 -1 1> | 273.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 271.7 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 243.0 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 271.7 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 -1> | 265.8 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 265.8 |
Mg (mp-153) | <1 0 1> | <0 1 1> | 113.8 |
InP (mp-20351) | <1 1 1> | <0 1 -1> | 311.8 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 217.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 163.0 |
InSb (mp-20012) | <1 1 0> | <0 1 0> | 243.0 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.93 | -0.35 | 0.32 |
-0.35 | 5.69 | 0.27 |
0.32 | 0.27 | 6.31 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.64 | -0.99 | 0.71 |
-0.99 | 8.03 | 1.66 |
0.71 | 1.66 | 9.82 |
Polycrystalline dielectric constant
εpoly∞
5.98
|
Polycrystalline dielectric constant
εpoly
8.83
|
Refractive Index n2.44 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
VOF3 (mp-764398) | 0.5292 | 0.058 | 3 |
Zr2TeBr12 (mp-28672) | 0.5303 | 0.000 | 3 |
Mo(SeCl6)2 (mp-568726) | 0.5383 | 0.032 | 3 |
NbTeCl9 (mp-669348) | 0.5567 | 0.003 | 3 |
TaTeCl9 (mp-669345) | 0.5745 | 0.000 | 3 |
RbAsOF4 (mp-17337) | 0.6303 | 0.000 | 4 |
KAsOF4 (mp-17539) | 0.6765 | 0.000 | 4 |
CsAsOF4 (mp-562403) | 0.6403 | 0.000 | 4 |
AsS3(ClF2)3 (mp-23112) | 0.7035 | 0.044 | 4 |
AsS3(ClF2)3 (mp-562439) | 0.7015 | 0.044 | 4 |
NbBr5 (mp-568245) | 0.0986 | 0.004 | 2 |
NbBr5 (mp-28601) | 0.1327 | 0.000 | 2 |
TaBr5 (mp-568846) | 0.1493 | 0.000 | 2 |
TaI5 (mp-570679) | 0.1125 | 0.000 | 2 |
WBr5 (mp-1095321) | 0.1615 | 0.012 | 2 |
Te4As2S(OF6)2 (mp-557791) | 0.7468 | 0.111 | 5 |
FeH2C4N4Cl6O (mp-743856) | 0.7095 | 1.272 | 6 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv I |
Final Energy/Atom-3.3843 eV |
Corrected Energy-44.4021 eV
Uncorrected energy = -40.6121 eV
Composition-based energy adjustment (-0.379 eV/atom x 10.0 atoms) = -3.7900 eV
Corrected energy = -44.4021 eV
|
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)