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-1.261 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. |
Density3.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.728 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 MauguinP4/nnc [126] |
HallP 4 2 1n |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 59.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 295.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 295.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 177.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 177.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 295.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 295.5 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 143.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 295.5 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 130.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 277.5 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 277.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 236.4 |
BN (mp-984) | <1 1 1> | <0 0 1> | 236.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 219.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 177.3 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 295.5 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 236.4 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 236.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 295.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 236.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 277.5 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 118.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 236.4 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 118.2 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 59.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 295.5 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 177.3 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 295.5 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 295.5 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 295.5 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 236.4 |
Si (mp-149) | <1 0 0> | <0 0 1> | 59.1 |
Si (mp-149) | <1 1 0> | <0 0 1> | 295.5 |
Au (mp-81) | <1 0 0> | <1 0 0> | 277.5 |
Au (mp-81) | <1 1 0> | <0 0 1> | 295.5 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 295.5 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 295.5 |
SiC (mp-8062) | <1 1 1> | <1 1 0> | 130.8 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 59.1 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 295.5 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 185.0 |
ZnO (mp-2133) | <1 0 1> | <1 0 1> | 219.5 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 295.5 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 1> | 219.5 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 118.2 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 295.5 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 236.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 143.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 295.5 |
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.28 | 0.00 | 0.00 |
0.00 | 6.28 | 0.00 |
0.00 | 0.00 | 5.55 |
Dielectric Tensor εij (total) |
||
---|---|---|
16.31 | 0.00 | 0.00 |
0.00 | 16.31 | 0.00 |
0.00 | 0.00 | 7.90 |
Polycrystalline dielectric constant
εpoly∞
6.04
|
Polycrystalline dielectric constant
εpoly
13.51
|
Refractive Index n2.46 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SmCuTeS (mp-561248) | 0.6842 | 0.000 | 4 |
CuP2 (mp-927) | 0.7409 | 0.000 | 2 |
Na3P11 (mp-473) | 0.6907 | 0.000 | 2 |
Li3P7 (mp-28336) | 0.6653 | 0.000 | 2 |
Al2BiSe4 (mvc-16093) | 0.2643 | 0.000 | 3 |
Al2BiS4 (mvc-16098) | 0.0005 | 0.000 | 3 |
Ga2BiSe4 (mp-571085) | 0.3053 | 0.000 | 3 |
Ga2BiS4 (mp-556712) | 0.0653 | 0.000 | 3 |
Al2BiSe4 (mp-571623) | 0.2644 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Bi S |
Final Energy/Atom-4.8711 eV |
Corrected Energy-147.0062 eV
-147.0062 eV = -136.3909 eV (uncorrected energy) - 10.6154 eV (MP Anion Correction)
|
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)