Final Magnetic Moment0.918 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-3.091 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.167 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. |
Density4.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBe2SiO4 + Fe2O3 + Y2Si2O7 + BeO |
Band Gap0.011 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 [1] |
HallP 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
TeO2 (mp-2125) | <0 0 1> | <1 1 1> | 195.4 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 216.6 |
C (mp-66) | <1 1 0> | <1 0 0> | 143.1 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 1> | 162.5 |
LaF3 (mp-905) | <0 0 1> | <1 1 0> | 179.4 |
GaP (mp-2490) | <1 1 0> | <0 1 0> | 216.6 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 1> | 162.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 307.8 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 230.8 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 0> | 216.6 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 307.8 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 1> | 133.0 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 153.9 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 162.5 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 153.9 |
MoSe2 (mp-1634) | <1 1 0> | <0 1 1> | 265.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 230.8 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 162.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 143.1 |
WS2 (mp-224) | <1 0 0> | <1 1 0> | 179.4 |
C (mp-48) | <1 0 0> | <0 0 1> | 76.9 |
C (mp-48) | <1 1 0> | <0 1 1> | 133.0 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 153.9 |
WSe2 (mp-1821) | <1 1 0> | <0 1 1> | 265.9 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 1> | 195.4 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 230.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 307.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 143.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 162.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 143.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 230.8 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 0 0> | 143.1 |
CaCO3 (mp-3953) | <1 0 0> | <0 1 1> | 265.9 |
CaCO3 (mp-3953) | <1 0 1> | <0 1 1> | 265.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 143.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 230.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 265.9 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 162.5 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 1> | 195.4 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 230.8 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 265.9 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 133.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 76.9 |
BN (mp-984) | <1 0 1> | <1 0 1> | 162.5 |
BN (mp-984) | <1 1 0> | <0 1 1> | 133.0 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 216.6 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 307.8 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 216.6 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 307.8 |
ZnO (mp-2133) | <1 0 1> | <0 1 0> | 216.6 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaGeO3 (mp-776086) | 0.7475 | 0.021 | 3 |
Li2Cu(PO3)4 (mp-761867) | 0.7002 | 0.104 | 4 |
Ca3Co2(Si2O7)2 (mvc-4580) | 0.6782 | 0.059 | 4 |
Ca3Si4(NiO7)2 (mvc-4567) | 0.6517 | 0.135 | 4 |
Ca3Cu2(Si2O7)2 (mvc-4083) | 0.6986 | 0.063 | 4 |
Ca3Mn2(Si2O7)2 (mvc-12899) | 0.6843 | 0.016 | 4 |
Nd3Al3Si3(NO6)2 (mp-695170) | 0.7410 | 0.006 | 5 |
Y4Be6Fe3(SiO5)6 (mvc-15194) | 0.2463 | 0.162 | 5 |
Y2Be2Fe(SiO5)2 (mp-18959) | 0.7287 | 0.094 | 5 |
BaSr2Mn2(Si2O7)2 (mp-19122) | 0.7052 | 0.005 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Y_sv Be_sv Fe_pv Si O |
Final Energy/Atom-7.7289 eV |
Corrected Energy-831.4259 eV
-831.4259 eV = -772.8905 eV (uncorrected energy) - 42.1374 eV (MP Anion Correction) - 16.3980 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)