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-0.296 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. |
Density1.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.063 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 249.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 249.5 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 249.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 300.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 214.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 195.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 300.7 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 201.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 268.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 67.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 154.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 166.3 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 312.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 214.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 206.4 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 234.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 300.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 257.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 195.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 156.2 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 257.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 166.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 128.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 166.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 309.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 206.4 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 154.8 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 156.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 67.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 300.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 206.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 280.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 214.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 257.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 214.8 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 67.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 214.8 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 249.5 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 234.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 156.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 234.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 214.8 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 257.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 249.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 343.6 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 280.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 261.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 171.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 300.7 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 187.2 |
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) |
||
---|---|---|
2.62 | 0.00 | 0.00 |
0.00 | 2.63 | 0.00 |
0.00 | 0.00 | 2.66 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.93 | 0.00 | 0.00 |
0.00 | 6.75 | 0.00 |
0.00 | 0.00 | 11.80 |
Polycrystalline dielectric constant
εpoly∞
2.64
|
Polycrystalline dielectric constant
εpoly
8.83
|
Refractive Index n1.62 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TlBrO4 (mp-23404) | 0.2365 | 0.049 | 3 |
RbFeCl4 (mp-504968) | 0.2673 | 0.000 | 3 |
KBrO4 (mp-27428) | 0.1768 | 0.030 | 3 |
AgBF4 (mp-12021) | 0.2820 | 0.000 | 3 |
NaClO4 (mp-561368) | 0.2719 | 0.026 | 3 |
PH2NO2 (mp-696678) | 0.5801 | 1.634 | 4 |
KP(HO)2 (mp-642648) | 0.5921 | 0.000 | 4 |
CsOsNO3 (mp-561383) | 0.5162 | 0.000 | 4 |
KBCF6 (mp-559721) | 0.6025 | 0.200 | 4 |
H4NClO4 (mp-698084) | 0.5659 | 0.350 | 4 |
SnBr4 (mp-23216) | 0.6099 | 0.000 | 2 |
SiI2 (mp-541053) | 0.5708 | 0.026 | 2 |
PbCl4 (mp-570355) | 0.6166 | 0.000 | 2 |
CuCl4 (mp-32829) | 0.5741 | 0.099 | 2 |
CuI4 (mp-33218) | 0.5445 | 0.195 | 2 |
KBiS(ClO2)2 (mp-23645) | 0.7466 | 0.000 | 5 |
PH4N(OF)2 (mp-706976) | 0.6461 | 0.000 | 5 |
CaGdTh(PO4)3 (mp-695308) | 0.7200 | 0.013 | 5 |
H12C4NClO4 (mp-24767) | 0.7299 | 0.554 | 5 |
AgH4WS4N (mp-643431) | 0.6847 | 0.020 | 5 |
BH11C4NClF4 (mp-559235) | 0.7081 | 0.113 | 6 |
BH11C4BrNF4 (mp-554318) | 0.7087 | 0.111 | 6 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Al H |
Final Energy/Atom-3.2655 eV |
Corrected Energy-78.3718 eV
-78.3718 eV = -78.3718 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)