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-0.628 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. |
Density7.77 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 ClassificationTI*
|
SubclassificationNLC†
|
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> | 285.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 143.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 314.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 134.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 124.8 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 254.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 224.4 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 196.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 238.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 160.5 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 96.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 142.7 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 178.4 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 267.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 191.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 327.7 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 203.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 143.2 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 160.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 285.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 327.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 334.2 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 131.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 142.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 238.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 134.7 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 48.3 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 241.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 107.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 224.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 142.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 262.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 196.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 314.2 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 203.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 254.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 321.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 327.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 142.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 338.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 193.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 203.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 53.5 |
BN (mp-984) | <1 0 0> | <0 1 0> | 214.0 |
BN (mp-984) | <1 0 1> | <0 1 0> | 214.0 |
BN (mp-984) | <1 1 0> | <0 1 1> | 101.9 |
BN (mp-984) | <1 1 1> | <0 1 0> | 231.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 191.0 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 327.7 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 203.9 |
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) | 0.3449 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.3886 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.3724 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.3350 | 0.000 | 3 |
Ba2PtAu (mp-675690) | 0.5648 | 0.003 | 3 |
SrCa2In2Ge (mp-619206) | 0.3577 | 0.106 | 4 |
GdGa (mp-20353) | 0.1385 | 0.000 | 2 |
ErGa (mp-1018077) | 0.0717 | 0.000 | 2 |
HoGa (mp-1018073) | 0.0694 | 0.000 | 2 |
GdGa (mp-917119) | 0.1306 | 0.000 | 2 |
YGa (mp-11420) | 0.0238 | 0.000 | 2 |
Si (mp-1001113) | 0.7345 | 0.488 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tb_3 Ga_d |
Final Energy/Atom-4.4587 eV |
Corrected Energy-17.8349 eV
-17.8349 eV = -17.8349 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)