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-0.776 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. |
Density9.02 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 267.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 297.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 237.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 326.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 297.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 148.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 267.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 261.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 237.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 237.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 178.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 237.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 250.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 326.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 208.1 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 312.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 237.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 208.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 250.1 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 62.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 29.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 65.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 208.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 208.1 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 250.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 89.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 326.8 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 196.1 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 196.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 148.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 89.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 208.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 89.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 326.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 326.8 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 196.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 89.2 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 125.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 326.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 65.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 196.1 |
BN (mp-984) | <1 0 1> | <1 0 0> | 267.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 65.4 |
BN (mp-984) | <1 1 1> | <0 0 1> | 65.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 240.0 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 -1> | 125.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 297.2 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 267.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 237.8 |
Al (mp-134) | <1 1 0> | <1 0 0> | 208.1 |
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 |
---|---|---|---|
Sm4Si3Pd4 (mp-680578) | 0.6575 | 0.024 | 3 |
Na3InSb2 (mp-21547) | 0.6323 | 0.000 | 3 |
Na3InAs2 (mp-21622) | 0.6559 | 0.000 | 3 |
Yb4Mn2Sn5 (mp-567248) | 0.6496 | 0.249 | 3 |
Na3InBi2 (mp-580161) | 0.6275 | 0.000 | 3 |
Er5Al3Ni3Ge4 (mp-638521) | 0.7086 | 0.000 | 4 |
K2BaCdSb2 (mp-863761) | 0.6469 | 0.000 | 4 |
Dy4In(NiGe2)2 (mp-20748) | 0.0364 | 0.000 | 4 |
Er4In(NiGe2)2 (mp-13508) | 0.0773 | 0.000 | 4 |
Tm4In(NiGe2)2 (mp-13511) | 0.1448 | 0.000 | 4 |
Mg5Si6 (mp-1075481) | 0.5801 | 0.157 | 2 |
Mg5Si6 (mp-1075496) | 0.5135 | 0.223 | 2 |
Mg5Si6 (mp-1075582) | 0.5596 | 0.159 | 2 |
Mg5Si6 (mp-568306) | 0.5260 | 0.130 | 2 |
Mg6Si5 (mp-1073950) | 0.4970 | 0.225 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 In_d Ni_pv Ge_d |
Final Energy/Atom-5.4224 eV |
Corrected Energy-59.6465 eV
Uncorrected energy = -59.6465 eV
Corrected energy = -59.6465 eV
|
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)