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-0.268 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. |
Density9.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.967 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 MauguinP42/mnm [136] |
Hall-P 4n 2n |
Point Group4/mmm |
Crystal Systemtetragonal |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 268.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 343.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 268.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 171.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 214.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 248.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 128.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 124.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 224.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 253.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 214.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 268.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 224.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 224.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 124.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 248.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 85.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 268.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 248.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 313.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 224.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 171.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 343.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 214.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 186.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 134.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 43.0 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 62.1 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 310.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 214.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 134.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 171.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 310.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 85.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 268.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 190.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 313.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 43.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 179.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 214.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 128.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 179.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 313.6 |
BN (mp-984) | <1 0 1> | <1 1 1> | 306.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 190.1 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 313.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 214.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 214.8 |
Al (mp-134) | <1 1 0> | <1 0 1> | 248.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 134.4 |
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) |
||
---|---|---|
18.22 | 0.00 | 0.00 |
0.00 | 18.22 | 0.00 |
0.00 | 0.00 | 16.04 |
Dielectric Tensor εij (total) |
||
---|---|---|
31.33 | 0.00 | 0.00 |
0.00 | 31.33 | 0.00 |
0.00 | 0.00 | 33.17 |
Polycrystalline dielectric constant
εpoly∞
17.49
|
Polycrystalline dielectric constant
εpoly
31.95
|
Refractive Index n4.18 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
La2SnSb4 (mp-675535) | 0.7316 | 0.230 | 3 |
BaLaCl5 (mp-772035) | 0.7205 | 0.062 | 3 |
Mg6NiB (mp-1099294) | 0.7132 | 0.230 | 3 |
Ga3Ru (mp-672204) | 0.0762 | 0.000 | 2 |
Ga3Fe (mp-636368) | 0.1483 | 0.000 | 2 |
In3Rh (mp-18614) | 0.1984 | 0.000 | 2 |
In3Ir (mp-630976) | 0.2022 | 0.002 | 2 |
In3Ru (mp-607450) | 0.2008 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d Os_pv |
Final Energy/Atom-5.3461 eV |
Corrected Energy-85.5376 eV
-85.5376 eV = -85.5376 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)