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-0.828 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. |
Density5.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.556 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 |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 250.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 122.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 81.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 344.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 203.7 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 177.7 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 301.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 203.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 143.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 301.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 167.0 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 250.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 203.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 143.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 172.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 43.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 81.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 203.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 143.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 214.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 286.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 143.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 167.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 326.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 163.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 214.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 296.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 285.2 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 301.1 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 129.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 203.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 143.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 86.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 122.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 285.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 286.2 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 258.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 203.7 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 86.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 285.2 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 203.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 285.2 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 296.2 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 278.7 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 247.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 296.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 203.7 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 86.0 |
BN (mp-984) | <0 0 1> | <0 1 1> | 237.0 |
BN (mp-984) | <1 0 0> | <0 1 0> | 301.1 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrLiSb (mp-7756) | 0.1209 | 0.000 | 3 |
LiEuAs (mp-1095352) | 0.2679 | 0.000 | 3 |
LiYbSb (mp-1095371) | 0.2236 | 0.000 | 3 |
LiEuSb (mp-1095425) | 0.0791 | 0.000 | 3 |
LiEuBi (mp-1095380) | 0.1306 | 0.000 | 3 |
EuIn2(GeIr)4 (mp-1095411) | 0.6809 | 0.000 | 4 |
KSr2Cd2Sb3 (mp-866639) | 0.7473 | 0.000 | 4 |
DyZn3 (mp-30626) | 0.4918 | 0.000 | 2 |
HoZn3 (mp-30736) | 0.5078 | 0.000 | 2 |
MgSi (mp-1073735) | 0.4860 | 0.246 | 2 |
NaSi (mp-2402) | 0.5446 | 0.000 | 2 |
YZn3 (mp-30884) | 0.5069 | 0.000 | 2 |
Rb (mp-656615) | 0.7176 | 0.060 | 1 |
Rb (mp-640416) | 0.6225 | 0.080 | 1 |
U (mp-1077335) | 0.7317 | 0.295 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi Li_sv Sr_sv |
Final Energy/Atom-3.3251 eV |
Corrected Energy-39.9015 eV
-39.9015 eV = -39.9015 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)