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-2.279 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. |
Density2.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.070 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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 1 0> | <0 0 1> | 353.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 353.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 117.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 164.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 329.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 353.1 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 160.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 70.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 306.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 164.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 211.9 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 286.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 282.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 278.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 164.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 164.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 278.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 70.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 211.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 70.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 185.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 141.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 282.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 329.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 282.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 211.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 278.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 282.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 286.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 164.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 94.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 70.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 353.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 211.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 164.8 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 278.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 70.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 211.9 |
BN (mp-984) | <1 1 1> | <1 0 0> | 278.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 23.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 282.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 164.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 329.6 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 211.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 164.8 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 141.2 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 306.0 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 164.8 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 1> | 286.8 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 278.0 |
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) |
||
---|---|---|
2.70 | 0.00 | 0.00 |
0.00 | 2.70 | -0.00 |
0.00 | -0.00 | 2.17 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.22 | 0.00 | 0.00 |
0.00 | 7.22 | -0.00 |
0.00 | -0.00 | 6.76 |
Polycrystalline dielectric constant
εpoly∞
2.52
|
Polycrystalline dielectric constant
εpoly
7.06
|
Refractive Index n1.59 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
V(CO3)2 (mp-762227) | 0.7380 | 0.078 | 3 |
V(CO3)2 (mp-763508) | 0.7378 | 0.062 | 3 |
V(CO3)2 (mp-763352) | 0.6970 | 0.075 | 3 |
Co(NO3)2 (mp-542071) | 0.7433 | 0.000 | 3 |
Mg(NO3)2 (mp-1020058) | 0.7311 | 0.000 | 3 |
Ba2Mg(BO3)2 (mp-9259) | 0.5599 | 0.000 | 4 |
Ba2Ca(BO3)2 (mp-549737) | 0.5857 | 0.000 | 4 |
K2Ca(CO3)2 (mp-6494) | 0.3224 | 0.000 | 4 |
K2Zr(BO3)2 (mp-8891) | 0.1374 | 0.000 | 4 |
K2Mg(CO3)2 (mp-1095215) | 0.3477 | 0.002 | 4 |
Sr6YSc(BO3)6 (mp-18043) | 0.7143 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Mg_pv C O |
Final Energy/Atom-6.6197 eV |
Corrected Energy-76.9390 eV
Uncorrected energy = -72.8170 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Corrected energy = -76.9390 eV
|
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)