Final Magnetic Moment1.002 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-3.037 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.091 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. |
Density3.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeHO2 + CaSiO3 + CaAl2(SiO4)2 |
Band Gap2.544 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 MauguinP21/m [11] |
Hall-P 2yb |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 234.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 234.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 93.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 166.9 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 250.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 58.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 257.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 176.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 279.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 93.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 93.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 279.4 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 125.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 154.4 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 166.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 234.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 93.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 257.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 93.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 279.4 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 186.3 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 279.4 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 118.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 176.0 |
BN (mp-984) | <1 0 0> | <1 1 1> | 250.1 |
BN (mp-984) | <1 0 1> | <1 0 1> | 279.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 293.3 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 257.3 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 257.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 257.3 |
Al (mp-134) | <1 1 0> | <1 0 1> | 93.1 |
Al (mp-134) | <1 1 1> | <1 0 1> | 279.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 176.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 279.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 308.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 293.3 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 93.1 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 58.7 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 154.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 308.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 279.4 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 204.0 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 293.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 308.8 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 58.7 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 279.4 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 205.9 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 205.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 176.0 |
BN (mp-984) | <1 1 0> | <1 0 0> | 234.6 |
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 |
---|---|---|---|
Cr3P4O15 (mp-763487) | 0.6473 | 0.087 | 3 |
Mn6P7O24 (mp-704266) | 0.6472 | 0.003 | 3 |
Cr(PO3)3 (mp-31690) | 0.6487 | 0.132 | 3 |
V6P7O24 (mp-32423) | 0.5963 | 0.036 | 3 |
P4W3O14 (mvc-1031) | 0.6421 | 0.315 | 3 |
LiV6P7O24 (mp-504315) | 0.5832 | 0.204 | 4 |
Mn3Ag2(P2O7)2 (mp-562330) | 0.5492 | 0.113 | 4 |
KMn6P7O24 (mp-19562) | 0.5827 | 0.000 | 4 |
NaMn6P7O24 (mp-19564) | 0.5513 | 0.000 | 4 |
Mn6AgP7O24 (mp-19589) | 0.5590 | 0.000 | 4 |
Cr19O48 (mp-850874) | 0.6909 | 0.167 | 2 |
Mn9Al2Si8(HO4)8 (mp-744746) | 0.5272 | 0.000 | 5 |
Li2MnV(PO4)3 (mp-770179) | 0.6092 | 0.039 | 5 |
LiMnV(PO4)3 (mp-770132) | 0.6110 | 0.041 | 5 |
Li2MnV(PO4)3 (mp-770135) | 0.5848 | 0.216 | 5 |
LiMnV(PO4)3 (mp-770057) | 0.6241 | 0.130 | 5 |
LiMnVP2(HO5)2 (mp-765378) | 0.6800 | 0.046 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.6934 | 0.028 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6760 | 0.041 | 6 |
Ca2MnAl2Si3HO13 (mp-745107) | 0.1986 | 0.075 | 6 |
LiMnVP2(HO5)2 (mp-765324) | 0.6765 | 0.046 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6312 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Ca_sv Al Fe_pv Si H O |
Final Energy/Atom-7.2160 eV |
Corrected Energy-341.2292 eV
-341.2292 eV = -317.5037 eV (uncorrected energy) - 18.2595 eV (MP Anion Correction) - 5.4660 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)