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 OrderingAFM |
Formation Energy / Atom-1.923 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. |
Density2.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.358 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/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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> | <1 0 0> | 307.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 307.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 307.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 306.4 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 226.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 61.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 125.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 307.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 255.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 184.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 307.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 222.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 255.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 111.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 125.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 313.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 184.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 61.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 307.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 255.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 184.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 255.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 184.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 277.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 255.3 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 255.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 333.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 307.4 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 188.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 226.4 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 111.1 |
Te2W (mp-22693) | <1 1 1> | <0 1 1> | 226.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 222.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 277.9 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 319.7 |
YVO4 (mp-19133) | <1 1 1> | <1 0 -1> | 250.7 |
Te2Mo (mp-602) | <1 0 1> | <1 1 -1> | 161.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 307.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 222.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 277.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 307.4 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 277.9 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 277.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 307.4 |
BN (mp-984) | <1 0 0> | <0 1 0> | 153.2 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 313.3 |
BN (mp-984) | <1 1 0> | <1 0 1> | 99.0 |
BN (mp-984) | <1 1 1> | <1 0 0> | 245.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 -1> | 242.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 222.3 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.54 | 0.00 | 0.11 |
0.00 | 2.56 | 0.00 |
0.11 | 0.00 | 2.75 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.62 | 0.00 | -0.89 |
0.00 | 5.52 | 0.00 |
-0.89 | 0.00 | 8.42 |
Polycrystalline dielectric constant
εpoly∞
2.62
|
Polycrystalline dielectric constant
εpoly
6.86
|
Refractive Index n1.62 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TaAsO5 (mvc-5357) | 0.6322 | 0.165 | 3 |
Mg3(PO6)2 (mp-867981) | 0.5829 | 0.555 | 3 |
CrPO4 (mp-767021) | 0.6562 | 0.064 | 3 |
Fe3P3O11 (mp-540050) | 0.6879 | 0.356 | 3 |
Fe3P3O11 (mp-705032) | 0.6584 | 0.356 | 3 |
ZnH2SO5 (mp-643066) | 0.2510 | 0.000 | 4 |
NiH2SO5 (mp-643570) | 0.2761 | 0.000 | 4 |
CoH2SO5 (mp-643547) | 0.1876 | 0.000 | 4 |
MgH2SO5 (mp-24041) | 0.2580 | 0.000 | 4 |
FeH2SO5 (mp-643564) | 0.1210 | 0.000 | 4 |
KFe2P2H5O11 (mp-735566) | 0.5516 | 0.197 | 5 |
LiBH2OF4 (mp-730585) | 0.5475 | 0.009 | 5 |
Fe2CoAs2(H5O7)2 (mp-542798) | 0.5245 | 0.215 | 5 |
RbGa2P2H5O11 (mp-24729) | 0.5632 | 0.001 | 5 |
LiFeP3(HO5)2 (mp-781053) | 0.5827 | 0.195 | 5 |
InBP2H5NO9 (mp-752709) | 0.6396 | 0.000 | 6 |
FeBP2H5NO9 (mp-766957) | 0.7339 | 0.100 | 6 |
KNaZrSi3H4O11 (mp-773906) | 0.7324 | 0.000 | 6 |
Run TypeGGA+U |
Energy Cutoff700 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv H S O |
Final Energy/Atom-6.2185 eV |
Corrected Energy-246.2899 eV
Uncorrected energy = -223.8659 eV
Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV
Composition-based energy adjustment (-0.687 eV/atom x 20.0 atoms) = -13.7400 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -246.2899 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)