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 OrderingAFM |
Formation Energy / Atom-2.399 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.595 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group1 |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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] |
---|---|---|---|
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 251.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 251.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 283.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 251.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 275.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 220.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 251.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 150.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 220.3 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 275.4 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 275.4 |
BN (mp-984) | <1 0 0> | <0 1 0> | 330.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 94.6 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 251.3 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 275.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 201.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 251.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 275.4 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 -1> | 287.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 50.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 150.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 117.4 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 251.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 50.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 94.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 330.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 251.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 283.8 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 251.3 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 301.5 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 150.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 150.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 251.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 251.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 283.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 283.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 251.3 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 201.0 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 150.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 251.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 220.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 201.0 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 50.3 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 330.5 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 234.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 275.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 251.3 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 117.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 301.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 301.5 |
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 |
---|---|---|---|
LiBeH3 (mp-977298) | 0.4344 | 0.018 | 3 |
LaMoN3 (mp-989631) | 0.5492 | 0.000 | 3 |
SrTcN3 (mp-989627) | 0.5896 | 0.000 | 3 |
MgSiO3 (mp-644879) | 0.5901 | 0.069 | 3 |
CdGe2O5 (mp-7762) | 0.5597 | 0.013 | 3 |
CaNi(GeO3)2 (mvc-8346) | 0.1453 | 0.000 | 4 |
CaCo(GeO3)2 (mvc-8355) | 0.1327 | 0.000 | 4 |
CaV(GeO3)2 (mvc-8419) | 0.0647 | 0.015 | 4 |
CaMn(GeO3)2 (mvc-8589) | 0.0759 | 0.000 | 4 |
CaZn(GeO3)2 (mp-12326) | 0.1475 | 0.017 | 4 |
CaScAlSiO6 (mp-39167) | 0.4837 | 0.000 | 5 |
Ca10Mg7Al6Si17O60 (mp-677026) | 0.5008 | 0.017 | 5 |
Ca6Mg5Al2Si11O36 (mp-699405) | 0.3981 | 0.017 | 5 |
NaCaFe2(SiO3)4 (mvc-16542) | 0.4740 | 0.006 | 5 |
Ca2MgAl2(SiO4)3 (mp-677029) | 0.4172 | 0.019 | 5 |
Na2Ca6Mg7Fe(SiO3)16 (mp-745155) | 0.3953 | 0.031 | 6 |
NaCa3ScZn3(SiO3)8 (mp-693463) | 0.4067 | 0.029 | 6 |
NaCa5ScZn5(SiO3)12 (mp-705485) | 0.4132 | 0.036 | 6 |
NaCa2ScZn2(SiO3)6 (mp-534778) | 0.4085 | 0.025 | 6 |
NaCa9ScZn9(SiO3)20 (mp-720704) | 0.4193 | 0.038 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Ca_sv Fe_pv Ge_d O |
Final Energy/Atom-6.6455 eV |
Corrected Energy-293.6077 eV
-293.6077 eV = -265.8207 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 10.9320 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)