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-1.833 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.124 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. |
Density3.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVAsO5 |
Band Gap2.223 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
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%)
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) | <1 0 1> | <0 1 0> | 242.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 173.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 187.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 242.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 242.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 302.6 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 242.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 187.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 311.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 311.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 302.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 246.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 320.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 213.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 311.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 249.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 60.5 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 260.7 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 242.1 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 302.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 213.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 213.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 181.6 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 173.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 53.5 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 181.6 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 213.9 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 260.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 213.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 267.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 311.7 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 302.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 213.9 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 267.3 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 267.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 311.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 311.7 |
BN (mp-984) | <1 0 1> | <1 1 0> | 260.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 60.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 246.4 |
MoS2 (mp-1434) | <1 1 0> | <0 1 1> | 242.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 213.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 213.9 |
Al (mp-134) | <1 1 1> | <1 0 0> | 249.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 249.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 260.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 86.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 181.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 187.0 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 1> | 164.2 |
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 |
---|---|---|---|
PNCl2 (mp-648211) | 0.4712 | 0.010 | 3 |
PBr2N (mp-652220) | 0.4448 | 0.000 | 3 |
ZnW2O7 (mvc-7381) | 0.4905 | 0.215 | 3 |
ZnMo2O7 (mvc-7386) | 0.4355 | 0.062 | 3 |
Li2Cr3O10 (mp-772426) | 0.4988 | 0.098 | 3 |
ZnP2NO9 (mp-1006617) | 0.5771 | 0.607 | 4 |
GaSe2NCl6 (mp-567956) | 0.5666 | 0.085 | 4 |
FeSe2NCl6 (mp-568653) | 0.5803 | 0.253 | 4 |
BeP2(HO)4 (mp-695815) | 0.5573 | 0.026 | 4 |
P6N6Cl10O (mp-680008) | 0.5734 | 0.012 | 4 |
V2O5 (mp-776344) | 0.6668 | 0.012 | 2 |
SO3 (mp-561397) | 0.6677 | 0.003 | 2 |
P2O5 (mp-562613) | 0.6587 | 0.010 | 2 |
SeO3 (mp-27519) | 0.6686 | 0.018 | 2 |
P2O5 (mp-2452) | 0.4684 | 0.000 | 2 |
PS2N3(Cl2O)2 (mp-559089) | 0.6859 | 0.240 | 5 |
P3SN4Cl5O (mp-624218) | 0.5429 | 0.085 | 5 |
P2SN3Cl5O (mp-556186) | 0.6841 | 0.139 | 5 |
H8CN2(ClO5)2 (mp-560730) | 0.6741 | 0.540 | 5 |
P2SN3Cl5O (mp-662720) | 0.6701 | 0.141 | 5 |
FePH5NO4F (mp-705481) | 0.6801 | 0.649 | 6 |
LiC2S2N(O2F3)2 (mp-557395) | 0.5304 | 0.216 | 6 |
PS2N3Cl2(OF)2 (mp-558888) | 0.7452 | 0.278 | 6 |
VP2C4N3(ClF6)2 (mp-693133) | 0.7197 | 0.479 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv As O |
Final Energy/Atom-6.5882 eV |
Corrected Energy-205.2437 eV
-205.2437 eV = -184.4699 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 6.7280 eV (MP Advanced Correction)
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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)