Final Magnetic Moment0.108 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-1.742 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. |
Density9.10 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 1 0> | 199.9 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 281.8 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 281.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 198.7 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 246.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 278.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 279.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 281.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 357.6 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 116.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 317.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 317.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 317.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 158.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 198.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 317.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 246.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 119.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 357.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 317.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 158.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 359.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 158.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 281.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 219.6 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 281.8 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 281.8 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 281.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 198.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 158.9 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 198.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 219.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 119.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 198.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 158.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 225.5 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 225.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 219.6 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 198.7 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 278.1 |
BN (mp-984) | <1 1 0> | <0 1 1> | 225.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 278.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 198.7 |
BN (mp-984) | <0 0 1> | <1 1 1> | 246.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 317.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 357.6 |
Al (mp-134) | <1 1 0> | <0 1 0> | 359.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 278.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 198.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 359.8 |
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 |
---|---|---|---|
Na2EuCl5 (mp-617407) | 0.6364 | 0.095 | 3 |
Hf2N2O (mp-755911) | 0.4725 | 0.108 | 3 |
Zr2N2O (mp-755576) | 0.4472 | 0.087 | 3 |
Zr2N2O (mp-756054) | 0.4196 | 0.112 | 3 |
Y2HfS5 (mp-16919) | 0.6541 | 0.014 | 3 |
Gd2S3 (mp-608146) | 0.2389 | 0.000 | 2 |
U2Se3 (mp-600216) | 0.0809 | 0.118 | 2 |
Th2S3 (mp-20163) | 0.2095 | 0.000 | 2 |
Np2S3 (mp-504783) | 0.1791 | 0.189 | 2 |
Sc3P2 (mp-21182) | 0.2310 | 0.021 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U S |
Final Energy/Atom-8.3419 eV |
Corrected Energy-174.7989 eV
-174.7989 eV = -166.8374 eV (uncorrected energy) - 7.9615 eV (MP Anion Correction)
|
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)