Final Magnetic Moment2.997 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-1.949 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.116 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. |
Density2.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiP(HO2)2 + Cr2P2O7 + PH3O4 + H2O |
Band Gap2.067 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 1> | 106.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 249.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 291.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 291.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 249.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 249.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 -1> | 168.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 218.8 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 105.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 299.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 218.8 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 211.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 311.7 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 291.8 |
Te2Mo (mp-602) | <0 0 1> | <1 -1 1> | 207.9 |
GaSe (mp-1943) | <0 0 1> | <0 1 -1> | 253.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 311.7 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 253.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 249.4 |
GaN (mp-804) | <1 1 0> | <1 -1 1> | 207.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 105.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 187.0 |
BN (mp-984) | <1 0 0> | <0 1 -1> | 253.4 |
BN (mp-984) | <1 1 0> | <0 1 0> | 291.8 |
MoS2 (mp-1434) | <1 0 1> | <1 -1 1> | 207.9 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 299.6 |
Al (mp-134) | <1 1 1> | <0 1 0> | 218.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 249.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 291.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 124.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 249.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 145.9 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 311.7 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 211.8 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 1> | 105.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 124.7 |
TiO2 (mp-2657) | <1 0 0> | <1 -1 1> | 207.9 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 311.7 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 249.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 245.7 |
C (mp-66) | <1 1 0> | <0 0 1> | 311.7 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 291.8 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 -1> | 168.9 |
GdScO3 (mp-5690) | <1 0 0> | <1 -1 -1> | 234.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 218.8 |
Mg (mp-153) | <1 0 1> | <0 1 -1> | 168.9 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 311.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 311.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 311.7 |
C (mp-48) | <0 0 1> | <1 0 1> | 105.9 |
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 |
---|---|---|---|
Ge7H18O23 (mp-627442) | 0.7253 | 0.093 | 3 |
CrH6SO7 (mp-745180) | 0.6412 | 0.026 | 4 |
CuH10SeO9 (mp-863429) | 0.6601 | 0.003 | 4 |
NaPH4O5 (mp-720825) | 0.6404 | 0.032 | 4 |
MoPH3O7 (mp-745159) | 0.6711 | 0.000 | 4 |
VH10SO10 (mp-745140) | 0.5976 | 0.001 | 4 |
LiNiH12(SO7)2 (mp-781684) | 0.5746 | 0.064 | 5 |
LiFeP3H8O13 (mp-850255) | 0.2516 | 0.139 | 5 |
KCdP3H8O13 (mp-734377) | 0.5458 | 0.031 | 5 |
CsCuP3H8O13 (mp-697523) | 0.2212 | 0.049 | 5 |
BaVP2(H2O5)2 (mp-25795) | 0.5136 | 0.005 | 5 |
KLiMnP3HO10 (mp-764313) | 0.7337 | 0.451 | 6 |
NaCoBP2H2O9 (mp-601388) | 0.7211 | 0.072 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.6690 | 0.000 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv P H O |
Final Energy/Atom-6.0608 eV |
Corrected Energy-337.4460 eV
-337.4460 eV = -315.1604 eV (uncorrected energy) - 18.2595 eV (MP Anion Correction) - 4.0260 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)