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-2.875 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. |
Density4.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.664 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 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 69.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 243.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 307.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 184.6 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 248.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 301.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 104.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 174.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 123.0 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 150.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 165.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 184.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 75.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 208.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 150.5 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 206.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 34.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 174.1 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 82.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 174.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 61.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 174.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 104.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 184.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 225.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 165.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 184.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 278.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 184.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 225.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 313.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 139.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 184.6 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 225.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 69.6 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 301.1 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 104.5 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 282.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 139.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 174.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 243.7 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 97.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 313.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 307.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 75.3 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 225.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 313.4 |
BN (mp-984) | <1 1 0> | <1 0 0> | 301.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 243.7 |
BN (mp-984) | <1 1 1> | <1 0 0> | 301.1 |
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 |
---|---|---|---|
Zn2SiO4 (mp-1020609) | 0.2594 | 0.083 | 3 |
Cd2GeO4 (mp-3917) | 0.2946 | 0.000 | 3 |
Mn2SiO4 (mp-18928) | 0.2849 | 0.000 | 3 |
Fe2SiO4 (mp-510587) | 0.2622 | 0.000 | 3 |
Ca2GeO4 (mp-560647) | 0.2837 | 0.000 | 3 |
NaErGeO4 (mp-17487) | 0.0894 | 0.000 | 4 |
NaHoGeO4 (mp-18334) | 0.0748 | 0.000 | 4 |
NaGdGeO4 (mp-18547) | 0.0565 | 0.000 | 4 |
NaSmGeO4 (mp-555904) | 0.1066 | 0.000 | 4 |
NaTbGeO4 (mp-16927) | 0.0160 | 0.000 | 4 |
Mn3O4 (mp-18759) | 0.6853 | 0.000 | 2 |
Mn3N4 (mp-1080204) | 0.5958 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.5698 | 0.226 | 2 |
FeO2 (mp-1097003) | 0.6761 | 1.147 | 2 |
Re3N4 (mp-1080201) | 0.6501 | 0.110 | 2 |
Li4CuNi3(PO4)4 (mp-767664) | 0.3172 | 0.014 | 5 |
Li4CrNi3(PO4)4 (mp-767198) | 0.3203 | 0.025 | 5 |
Li2CuNi(PO4)2 (mp-767151) | 0.3078 | 0.021 | 5 |
Li2CoCu(PO4)2 (mp-769707) | 0.2946 | 0.041 | 5 |
Li4Cu3Ni(PO4)4 (mp-761659) | 0.3240 | 0.029 | 5 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.3393 | 0.043 | 6 |
Li3MnFeCo(PO4)3 (mp-764912) | 0.3391 | 0.282 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.3408 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.3398 | 0.466 | 6 |
Li3MnFeCo(PO4)3 (mp-764867) | 0.3368 | 0.031 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Y_sv Ge_d O |
Final Energy/Atom-7.0716 eV |
Corrected Energy-208.9975 eV
Uncorrected energy = -198.0055 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Corrected energy = -208.9975 eV
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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)