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-2.650 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.326 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. |
Density3.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2P2O7 + CaFeP2O7 |
Band Gap3.793 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/c [14] |
Hall-P 2ybc |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 234.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 202.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 292.8 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 268.7 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 203.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 299.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 234.2 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 268.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 268.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 58.6 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 101.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 271.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 224.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 234.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 299.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 304.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 224.7 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 228.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 175.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 234.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 58.6 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 221.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 234.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 234.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 271.1 |
Al (mp-134) | <1 1 1> | <1 0 0> | 224.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 292.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 299.5 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 234.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 149.8 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 202.0 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 224.7 |
Ni (mp-23) | <1 1 0> | <1 1 1> | 259.8 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 292.8 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 175.7 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 299.5 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 202.0 |
Si (mp-149) | <1 0 0> | <0 0 1> | 58.6 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 271.1 |
WS2 (mp-224) | <1 0 0> | <1 0 1> | 221.6 |
C (mp-48) | <1 0 1> | <1 0 1> | 221.6 |
C (mp-48) | <1 1 0> | <1 0 -1> | 228.3 |
WSe2 (mp-1821) | <1 0 0> | <1 0 -1> | 152.2 |
ZrO2 (mp-2858) | <0 1 1> | <0 1 1> | 268.7 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 0> | 203.3 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 234.2 |
ZrO2 (mp-2858) | <1 1 1> | <0 1 0> | 203.3 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 1> | 268.7 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 58.6 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 74.9 |
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 |
---|---|---|---|
MnSiO3 (mp-699377) | 0.5906 | 0.082 | 3 |
MgSiO3 (mp-772412) | 0.6811 | 0.106 | 3 |
Y2Si2O7 (mp-561531) | 0.6582 | 0.047 | 3 |
CaGeO3 (mp-554549) | 0.6806 | 0.039 | 3 |
CdGeO3 (mp-7588) | 0.6370 | 0.042 | 3 |
CaCo3(P2O7)2 (mvc-13232) | 0.1068 | 0.301 | 4 |
CaV3(P2O7)2 (mvc-937) | 0.1362 | 0.051 | 4 |
CaMn3(P2O7)2 (mvc-942) | 0.1207 | 0.006 | 4 |
CaCo3(P2O7)2 (mp-505175) | 0.0956 | 0.301 | 4 |
CaNi3(P2O7)2 (mp-19473) | 0.1386 | 0.021 | 4 |
Ca10Mg7Al6Si17O60 (mp-677026) | 0.6505 | 0.017 | 5 |
BaFe2P2O7F2 (mp-566925) | 0.5127 | 0.000 | 5 |
Ca6Mg5Al2Si11O36 (mp-699405) | 0.6721 | 0.017 | 5 |
NaCaFe2(SiO3)4 (mvc-16542) | 0.6747 | 0.006 | 5 |
Ca2MgAl2(SiO4)3 (mp-677029) | 0.6339 | 0.019 | 5 |
Na2Ca6Mg7Fe(SiO3)16 (mp-745155) | 0.6506 | 0.031 | 6 |
NaCa3AlFe3(SiO3)8 (mp-743726) | 0.6392 | 0.158 | 6 |
NaCa3ScZn3(SiO3)8 (mp-693463) | 0.6735 | 0.029 | 6 |
KCa5Mg5Al(SiO3)12 (mp-534793) | 0.6540 | 0.033 | 6 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.6173 | 0.031 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Ca_sv Fe_pv P O |
Final Energy/Atom-6.8947 eV |
Corrected Energy-336.1375 eV
Uncorrected energy = -303.3655 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Composition-based energy adjustment (-2.256 eV/atom x 6.0 atoms) = -13.5360 eV
Corrected energy = -336.1375 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)