Final Magnetic Moment4.000 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-3.140 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density3.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2SiO4 + CaB3H3O7 + CaSiO3 + CaAl2(SiO4)2 + SiO2 |
Band Gap3.930 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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 328.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 254.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 324.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 169.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 324.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 284.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 328.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 259.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 328.0 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 262.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 324.0 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 328.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 277.3 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 328.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 0> | 298.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 194.4 |
CdS (mp-672) | <1 1 1> | <1 -1 1> | 256.6 |
LiF (mp-1138) | <1 0 0> | <0 1 -1> | 183.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 259.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 65.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 324.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 328.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 324.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 194.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 259.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 259.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 194.4 |
Al (mp-134) | <1 0 0> | <0 1 1> | 277.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 259.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 -1> | 243.5 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 228.6 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 328.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 259.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 324.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 324.0 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 328.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 324.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 324.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 -1> | 284.6 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 254.3 |
TiO2 (mp-2657) | <1 1 1> | <1 0 -1> | 284.6 |
BN (mp-984) | <1 1 0> | <1 0 1> | 234.7 |
C (mp-66) | <1 1 0> | <0 0 1> | 194.4 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 328.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 328.0 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 284.6 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 328.0 |
MgO (mp-1265) | <1 1 0> | <0 1 -1> | 275.9 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 196.8 |
TiO2 (mp-2657) | <1 0 1> | <0 1 -1> | 183.9 |
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 |
---|---|---|---|
FeSiO3 (mp-650392) | 0.4361 | 0.018 | 3 |
MnSiO3 (mp-565815) | 0.4800 | 0.003 | 3 |
Si2Sn2O7 (mp-769046) | 0.4454 | 0.087 | 3 |
V4Si4O13 (mp-768099) | 0.4807 | 0.061 | 3 |
MnSiO3 (mp-19528) | 0.4608 | 0.003 | 3 |
LiFeP2O7 (mp-540216) | 0.4592 | 0.035 | 4 |
Li2Mn2P2O9 (mp-762720) | 0.4433 | 0.080 | 4 |
LiVPO5 (mp-763521) | 0.4070 | 0.058 | 4 |
Li3Ti2(PO4)3 (mp-758362) | 0.4419 | 0.093 | 4 |
LiVP2O7 (mp-32408) | 0.4572 | 0.036 | 4 |
Cr19O48 (mp-850874) | 0.7388 | 0.095 | 2 |
K4Li5Ti8(PO5)8 (mp-766028) | 0.4507 | 0.043 | 5 |
Li2MnV(PO4)3 (mp-771372) | 0.4558 | 0.033 | 5 |
Li2MnV(PO4)3 (mp-770179) | 0.4865 | 0.029 | 5 |
LiCrPO4F (mp-770575) | 0.4679 | 0.054 | 5 |
K2LiTi2(AsO5)2 (mp-772826) | 0.4804 | 0.105 | 5 |
LiMnVP2(HO5)2 (mp-765378) | 0.6350 | 0.031 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5681 | 0.002 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5031 | 0.045 | 6 |
Ca2MnAl2Si3HO13 (mp-745107) | 0.6243 | 0.008 | 6 |
Ca2Al2FeSi3HO13 (mp-743780) | 0.6312 | 0.010 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.6845 | 0.000 | 7 |
KNa2LiTi2Fe2(SiO3)8 (mp-542926) | 0.6999 | 0.000 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: H B O Al Si Ca_sv Fe_pv |
Final Energy/Atom-7.4590 eV |
Corrected Energy-430.7266 eV
-430.7266 eV = -402.7874 eV (uncorrected energy) - 22.4733 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)