Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.807 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. |
Density9.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 175.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 310.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 153.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 307.2 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 175.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 76.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 186.5 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 262.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 295.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 307.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 175.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 98.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 262.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 310.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 230.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 307.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 76.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 307.2 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 175.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 87.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 248.7 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 184.7 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 87.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 153.6 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 196.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 246.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 186.5 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 124.3 |
MoS2 (mp-1434) | <1 0 0> | <0 1 1> | 262.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 230.4 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 296.4 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 296.4 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 307.2 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 175.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 186.5 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 124.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 295.3 |
Fe3O4 (mp-19306) | <1 1 1> | <0 1 1> | 262.5 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 184.7 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 262.5 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 123.2 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 307.9 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 230.4 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 1> | 262.5 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 307.2 |
C (mp-66) | <1 0 0> | <0 1 0> | 307.9 |
C (mp-66) | <1 1 0> | <0 1 0> | 307.9 |
C (mp-66) | <1 1 1> | <0 1 0> | 307.9 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 307.2 |
Si (mp-149) | <1 0 0> | <1 0 0> | 153.6 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaLi2(MgGe)2 (mp-569396) | 0.7315 | 0.000 | 4 |
BaLi2(MgSi)2 (mp-570771) | 0.7341 | 0.000 | 4 |
Mg2Ga (mp-30650) | 0.4913 | 0.000 | 2 |
DyAl (mp-433) | 0.5193 | 0.000 | 2 |
TmAl (mp-16721) | 0.5313 | 0.000 | 2 |
Re2Si (mp-669547) | 0.4831 | 0.310 | 2 |
TbAl (mp-11225) | 0.5187 | 0.000 | 2 |
HfSnRh (mp-2960) | 0.5322 | 0.000 | 3 |
ZrSnRh (mp-4667) | 0.5436 | 0.000 | 3 |
HfGaPd (mp-20381) | 0.5337 | 0.000 | 3 |
ScSnPd (mp-17092) | 0.5152 | 0.000 | 3 |
HfGaPt (mp-571609) | 0.5511 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points24 |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Rh_pv |
Final Energy/Atom-8.6065 eV |
Corrected Energy-137.7044 eV
-137.7044 eV = -137.7044 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)