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-1.996 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.119 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. |
Density2.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiP(HO2)2 + Cr2P2O7 + H2O |
Band Gap3.015 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 MauguinPna21 [33] |
HallP 2c 2n |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 117.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 128.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 210.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 128.6 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 115.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 210.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 210.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 210.5 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 204.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 210.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 263.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 263.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 315.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 210.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 263.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 117.4 |
BN (mp-984) | <1 1 0> | <1 0 0> | 234.7 |
BN (mp-984) | <1 1 1> | <1 0 0> | 234.7 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 257.2 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 210.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 210.5 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 315.7 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 263.1 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 210.5 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 263.1 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 315.7 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 1> | 128.6 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 155.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 1> | 115.2 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 0> | 102.4 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 210.5 |
TeO2 (mp-2125) | <0 1 1> | <0 1 1> | 230.3 |
TeO2 (mp-2125) | <1 0 1> | <0 1 1> | 230.3 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 234.7 |
Si (mp-149) | <1 0 0> | <1 0 0> | 117.4 |
Si (mp-149) | <1 1 0> | <1 0 1> | 128.6 |
Au (mp-81) | <1 1 1> | <0 0 1> | 210.5 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 234.7 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 234.7 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 257.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 210.5 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 210.5 |
C (mp-48) | <1 0 0> | <0 0 1> | 157.9 |
C (mp-48) | <1 1 0> | <1 0 0> | 234.7 |
WSe2 (mp-1821) | <0 0 1> | <0 1 1> | 115.2 |
WSe2 (mp-1821) | <1 0 0> | <0 1 0> | 102.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 234.7 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 155.8 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 210.5 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 105.2 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Al2Si2H4O9 (mp-720262) | 0.7030 | 0.726 | 4 |
Li2P2H2O7 (mp-733849) | 0.7463 | 0.022 | 4 |
CrP(HO)5 (mp-541142) | 0.7337 | 0.120 | 4 |
MgTiAs2O7 (mvc-7607) | 0.7157 | 0.078 | 4 |
CuP(HO)5 (mp-505785) | 0.7472 | 0.174 | 4 |
BaCu2P2H2O9 (mp-697156) | 0.7293 | 0.005 | 5 |
CdGePH3O7 (mp-695422) | 0.7461 | 0.390 | 5 |
LiMnP2HO7 (mp-780584) | 0.7455 | 0.045 | 5 |
KCuPH2O5 (mp-706287) | 0.7166 | 0.031 | 5 |
Li3Cr2P4HO14 (mp-767354) | 0.7073 | 0.053 | 5 |
K3CuB2P4H3O17 (mp-773133) | 0.6835 | 0.000 | 6 |
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-6.1510 eV |
Corrected Energy-475.5988 eV
Uncorrected energy = -442.8708 eV
Composition-based energy adjustment (-0.687 eV/atom x 36.0 atoms) = -24.7320 eV
Composition-based energy adjustment (-1.999 eV/atom x 4.0 atoms) = -7.9960 eV
Corrected energy = -475.5988 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)