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-3.024 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. |
Density3.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap6.279 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 219.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 146.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 201.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 219.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 98.5 |
LiF (mp-1138) | <1 1 0> | <1 1 -1> | 258.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 302.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 219.7 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 118.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 219.7 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 221.3 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 266.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 219.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 98.5 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 197.0 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 98.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 98.5 |
BN (mp-984) | <1 0 0> | <0 1 0> | 252.2 |
Bi2Se3 (mp-541837) | <1 0 1> | <0 1 0> | 252.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 201.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 295.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 293.0 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 73.2 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 73.2 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 98.5 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 219.7 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 219.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 253.0 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 252.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 1> | 266.8 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 295.5 |
Au (mp-81) | <1 1 0> | <1 0 0> | 98.5 |
Au (mp-81) | <1 1 1> | <1 0 -1> | 118.8 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 201.8 |
C (mp-48) | <0 0 1> | <0 1 0> | 252.2 |
C (mp-48) | <1 0 0> | <0 0 1> | 293.0 |
C (mp-48) | <1 0 1> | <0 0 1> | 293.0 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 295.5 |
YAlO3 (mp-3792) | <1 1 1> | <0 1 0> | 252.2 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 219.7 |
TiO2 (mp-390) | <1 1 0> | <1 1 -1> | 258.2 |
MgF2 (mp-1249) | <1 0 1> | <0 1 1> | 266.8 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 219.7 |
Cu (mp-30) | <1 1 0> | <0 1 0> | 201.8 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 295.5 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 295.5 |
GaTe (mp-542812) | <1 0 1> | <0 0 1> | 293.0 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 293.0 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 295.5 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 295.5 |
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) |
||
---|---|---|
2.22 | 0.00 | -0.00 |
0.00 | 2.21 | -0.00 |
-0.00 | -0.00 | 2.22 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.61 | 0.00 | -0.62 |
0.00 | 12.06 | -0.00 |
-0.62 | -0.00 | 8.59 |
Polycrystalline dielectric constant
εpoly∞
2.22
|
Polycrystalline dielectric constant
εpoly
9.76
|
Refractive Index n1.49 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
RbLiF2 (mp-7593) | 0.4747 | 0.006 | 3 |
BaSiN2 (mp-3777) | 0.6767 | 0.000 | 3 |
LiAgF2 (mp-758302) | 0.7460 | 0.064 | 3 |
SrSiN2 (mp-4549) | 0.7441 | 0.000 | 3 |
Cs2LiAsO4 (mp-14364) | 0.7444 | 0.000 | 4 |
Cs2LiMnO4 (mp-18722) | 0.7465 | 0.000 | 4 |
Rb2LiVO4 (mp-19123) | 0.7162 | 0.000 | 4 |
Rb2LiAsO4 (mp-14363) | 0.6887 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Li_sv F |
Final Energy/Atom-4.4351 eV |
Corrected Energy-70.9621 eV
-70.9621 eV = -70.9621 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)