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-0.811 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. |
Density6.62 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 |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 1 1> | 163.6 |
C (mp-48) | <1 0 0> | <0 1 0> | 150.7 |
C (mp-48) | <1 0 1> | <0 1 0> | 193.7 |
C (mp-48) | <1 1 1> | <0 1 0> | 301.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 287.9 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 322.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 232.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 174.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 279.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 267.1 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 322.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 172.8 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 301.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 193.7 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 115.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 172.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 344.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 279.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 279.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 344.4 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 172.2 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 213.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 290.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 258.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 279.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 213.6 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 115.2 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 344.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 301.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 279.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 236.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 258.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 247.7 |
InP (mp-20351) | <1 0 0> | <1 1 0> | 172.8 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 193.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 247.7 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 236.8 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 290.4 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 1> | 245.4 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 344.4 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 236.8 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 245.4 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 174.2 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 236.8 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 1> | 245.4 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 172.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 174.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 290.4 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 193.7 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 86.1 |
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 |
---|---|---|---|
Hf2NiP (mp-5918) | 0.5169 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.5820 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.5842 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.4889 | 0.000 | 3 |
Ba2PtAu (mp-675690) | 0.6915 | 0.003 | 3 |
SrCa2In2Ge (mp-619206) | 0.5253 | 0.106 | 4 |
DyGe (mp-20122) | 0.0821 | 0.000 | 2 |
TmGe (mp-998911) | 0.0801 | 0.025 | 2 |
TbGe (mp-1405) | 0.0682 | 0.000 | 2 |
HoGe (mp-16342) | 0.0647 | 0.017 | 2 |
ErGe (mp-2264) | 0.0742 | 0.020 | 2 |
Si (mp-1001113) | 0.6386 | 0.488 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Sn_d |
Final Energy/Atom-5.2748 eV |
Corrected Energy-21.0990 eV
-21.0990 eV = -21.0990 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)