Final Magnetic Moment1.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.133 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.519 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. |
Density1.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH10SO8 + VO2 |
Band Gap1.154 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 MauguinPmn21 [31] |
HallP 2ac 2 |
Point Groupmm2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 296.6 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 296.6 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 296.6 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 197.7 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 296.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 83.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 244.9 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 100.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 167.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 117.0 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 244.9 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 201.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 251.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 244.9 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 201.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 251.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 244.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 296.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 201.4 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 201.4 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 201.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 223.2 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 98.9 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 111.6 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 163.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 279.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 223.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 100.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 251.4 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 244.9 |
Al (mp-134) | <1 1 1> | <1 0 1> | 201.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 100.7 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 279.1 |
TeO2 (mp-2125) | <0 1 1> | <0 1 1> | 296.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 279.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 223.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 167.4 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 259.2 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 279.1 |
BN (mp-984) | <0 0 1> | <0 1 1> | 98.9 |
BN (mp-984) | <1 1 0> | <1 0 1> | 100.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 244.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 0 1> | 201.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 334.9 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 251.4 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 244.9 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 1> | 296.6 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 163.2 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 117.0 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 244.9 |
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 |
---|---|---|---|
H5(NO)3 (mp-555516) | 0.7186 | 0.283 | 3 |
H4SO5 (mp-626486) | 0.6444 | 0.055 | 3 |
H4SO5 (mp-626483) | 0.6709 | 0.025 | 3 |
Si2H2O3 (mp-627334) | 0.6541 | 0.593 | 3 |
H2NO2 (mp-28349) | 0.7184 | 0.207 | 3 |
MnP(HO)7 (mp-735547) | 0.4941 | 0.436 | 4 |
PH5N2O3 (mp-733838) | 0.5247 | 0.263 | 4 |
Li2Cr2H4O9 (mp-744929) | 0.5453 | 0.065 | 4 |
ReSbH4O7 (mp-695995) | 0.5736 | 0.002 | 4 |
H6S(NO2)2 (mp-721268) | 0.5391 | 0.320 | 4 |
Cu2H6C3N4O (mp-697660) | 0.6698 | 0.189 | 5 |
NaSi2BH2O7 (mp-867930) | 0.6375 | 0.102 | 5 |
VH8C2NO3 (mp-746681) | 0.6511 | 0.128 | 5 |
LiAlSiH2O5 (mp-604420) | 0.6554 | 0.105 | 5 |
KMgP2H5O9 (mp-677617) | 0.6463 | 0.465 | 5 |
AgP2H8SN7O2 (mp-696992) | 0.7202 | 0.173 | 6 |
AlSi2HC6NCl3 (mp-710380) | 0.7010 | 0.885 | 6 |
RbLiH4S2(NO3)2 (mp-699447) | 0.6649 | 0.053 | 6 |
Al2P3H17C4(NO6)2 (mp-709723) | 0.6854 | 0.056 | 6 |
PH9C2NO3F (mp-600215) | 0.6088 | 0.153 | 6 |
MgH16C4S4N2(O4F3)4 (mp-606304) | 0.7228 | 0.594 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv H S O |
Final Energy/Atom-5.0294 eV |
Corrected Energy-239.4408 eV
Uncorrected energy = -221.2948 eV
Composition-based energy adjustment (-0.503 eV/atom x 2.0 atoms) = -1.0060 eV
Composition-based energy adjustment (-0.687 eV/atom x 20.0 atoms) = -13.7400 eV
Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV
Corrected energy = -239.4408 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)