Final Magnetic Moment0.001 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-0.807 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. |
Density4.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.827 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 Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 319.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 319.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 171.4 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 151.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 255.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 255.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 255.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 138.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 319.1 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 319.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 138.7 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 138.7 |
BN (mp-984) | <0 0 1> | <1 1 -1> | 164.4 |
BN (mp-984) | <1 0 0> | <0 1 0> | 191.5 |
PbS (mp-21276) | <1 1 0> | <1 0 -1> | 151.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 319.1 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 138.7 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 319.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 171.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 255.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 255.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 191.5 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 255.3 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 138.7 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 138.7 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 191.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 191.5 |
CdSe (mp-2691) | <1 0 0> | <1 0 -1> | 151.5 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 151.5 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 319.1 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 319.1 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 319.1 |
C (mp-48) | <1 0 0> | <0 1 0> | 191.5 |
C (mp-48) | <1 0 1> | <0 1 0> | 255.3 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 191.5 |
WSe2 (mp-1821) | <1 0 1> | <0 1 0> | 255.3 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 255.3 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 255.3 |
ZrO2 (mp-2858) | <0 1 1> | <0 1 0> | 191.5 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 319.1 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 0> | 319.1 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 0> | 255.3 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 0> | 127.6 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 319.1 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 138.7 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 171.4 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 191.5 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 255.3 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 255.3 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 -1> | 151.5 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
10.06 | -0.00 | -0.13 |
-0.00 | 10.70 | -0.00 |
-0.13 | -0.00 | 9.56 |
Dielectric Tensor εij (total) |
||
---|---|---|
20.69 | -0.00 | 2.77 |
-0.00 | 20.28 | -0.00 |
2.77 | -0.00 | 27.82 |
Polycrystalline dielectric constant
εpoly∞
10.11
|
Polycrystalline dielectric constant
εpoly
22.93
|
Refractive Index n3.18 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba3(SnAs2)2 (mp-17470) | 0.3650 | 0.000 | 3 |
Sr3(GeAs2)2 (mp-17504) | 0.3509 | 0.000 | 3 |
Sr3(GeP2)2 (mp-18351) | 0.3748 | 0.000 | 3 |
Ca3(SiAs2)2 (mp-540696) | 0.3620 | 0.000 | 3 |
Sr3(SiAs2)2 (mp-11677) | 0.2871 | 0.000 | 3 |
Li2Fe(PS3)2 (mp-867714) | 0.7357 | 0.072 | 4 |
TlHg3As2Cl3 (mp-628647) | 0.7415 | 0.000 | 4 |
LiVBO4 (mp-770028) | 0.7393 | 0.091 | 4 |
Na2TiS2O (mp-557845) | 0.6482 | 0.000 | 4 |
Na3WO4F (mp-565594) | 0.7462 | 0.004 | 4 |
Ca5P8 (mp-28879) | 0.6877 | 0.000 | 2 |
Li2CrPO4F (mp-763748) | 0.7100 | 0.052 | 5 |
Li2VPO4F (mp-763730) | 0.7198 | 0.053 | 5 |
Li2MnPO4F (mp-762824) | 0.7309 | 0.041 | 5 |
Sr6Li2Cr2N8O (mp-565485) | 0.6784 | 0.246 | 5 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Si As |
Final Energy/Atom-4.7231 eV |
Corrected Energy-85.0160 eV
-85.0160 eV = -85.0160 eV (uncorrected energy)
|
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)