Final Magnetic Moment0.001 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-0.416 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. |
Density11.16 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
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SubclassificationNLC†
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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) | <0 0 1> | <0 0 1> | 233.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 233.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 210.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 70.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 187.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 203.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 101.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 272.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 128.0 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 256.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 303.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 192.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 257.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 210.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 256.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 244.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 187.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 140.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 256.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 210.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 320.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 350.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 350.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 320.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 187.0 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 104.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 303.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 192.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 210.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 203.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 374.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 257.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 350.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 210.4 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 120.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 257.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 257.2 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 272.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 303.9 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 192.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 192.0 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 68.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 244.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 272.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 257.2 |
BN (mp-984) | <1 0 0> | <0 1 1> | 136.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 233.8 |
BN (mp-984) | <1 1 1> | <0 0 1> | 303.9 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 93.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 187.0 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3NbS4 (mp-769059) | 0.6986 | 0.057 | 3 |
Co(NiS2)2 (mp-674858) | 0.6806 | 0.113 | 3 |
Li3VS4 (mp-768440) | 0.6188 | 0.066 | 3 |
HoAgSe2 (mp-12955) | 0.6989 | 0.000 | 3 |
Re5(NiAs6)2 (mp-504815) | 0.5324 | 0.000 | 3 |
CuBiPbS3 (mp-624191) | 0.7349 | 0.009 | 4 |
Li6Fe(O2F)2 (mp-777322) | 0.7181 | 0.093 | 4 |
CsTb2Ag3Se5 (mp-542164) | 0.6982 | 0.000 | 4 |
Na8Li9(FeO4)4 (mp-771278) | 0.7346 | 0.034 | 4 |
Sm3MnAlS7 (mp-867965) | 0.7377 | 0.089 | 4 |
Tc2P3 (mp-9895) | 0.6945 | 0.000 | 2 |
In4Te3 (mp-617281) | 0.6939 | 0.000 | 2 |
Tc2P3 (mp-11690) | 0.7026 | 0.006 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ge_d Pt |
Final Energy/Atom-5.6146 eV |
Corrected Energy-112.2927 eV
-112.2927 eV = -112.2927 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)