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-1.201 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. |
Density3.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.846 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 MauguinCccm [66] |
Hall-C 2 2c |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 202.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 67.4 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 95.3 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 285.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 115.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 202.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 285.9 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 285.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 67.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 134.7 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 202.1 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 285.9 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 190.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 269.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 67.4 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 95.3 |
Te2W (mp-22693) | <1 0 1> | <0 1 0> | 202.1 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 134.7 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 190.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 285.9 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 95.3 |
BN (mp-984) | <0 0 1> | <0 1 1> | 190.6 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 0> | 202.1 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 115.7 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 134.7 |
SiC (mp-8062) | <1 1 1> | <0 1 0> | 67.4 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 115.7 |
TiO2 (mp-390) | <1 0 1> | <0 1 0> | 202.1 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 202.1 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 202.1 |
MgF2 (mp-1249) | <1 1 1> | <0 1 0> | 269.5 |
ZnO (mp-2133) | <1 0 0> | <0 1 1> | 190.6 |
GaSb (mp-1156) | <1 0 0> | <0 1 1> | 190.6 |
GaSb (mp-1156) | <1 1 0> | <0 1 0> | 269.5 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 133.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 134.7 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 0> | 67.4 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 1> | 95.3 |
ZnTe (mp-2176) | <1 0 0> | <0 1 1> | 190.6 |
SiC (mp-7631) | <1 0 0> | <0 1 1> | 95.3 |
ZnTe (mp-2176) | <1 1 0> | <0 1 0> | 269.5 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 269.5 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 202.1 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 115.7 |
C (mp-66) | <1 0 0> | <1 0 0> | 115.7 |
C (mp-66) | <1 1 0> | <0 1 0> | 269.5 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 67.4 |
Mg (mp-153) | <1 0 1> | <1 1 1> | 149.9 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 115.7 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 269.5 |
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) |
||
---|---|---|
5.60 | 0.00 | 0.00 |
0.00 | 5.59 | 0.00 |
0.00 | 0.00 | 6.51 |
Dielectric Tensor εij (total) |
||
---|---|---|
13.09 | 0.00 | 0.00 |
0.00 | 10.98 | 0.00 |
0.00 | 0.00 | 13.65 |
Polycrystalline dielectric constant
εpoly∞
5.90
|
Polycrystalline dielectric constant
εpoly
12.57
|
Refractive Index n2.43 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr(GaTe2)2 (mp-6987) | 0.1288 | 0.000 | 3 |
Ba(GaSe2)2 (mp-7841) | 0.2281 | 0.000 | 3 |
Sr(AlSe2)2 (mp-8422) | 0.1507 | 0.000 | 3 |
Al2PbSe4 (mp-675374) | 0.1339 | 0.000 | 3 |
Ba(InTe2)2 (mp-21183) | 0.1417 | 0.000 | 3 |
NaCe(GaSe2)4 (mp-646612) | 0.5470 | 0.010 | 4 |
NaLa(GaSe2)4 (mp-569491) | 0.5526 | 0.000 | 4 |
Cs2LiVS4 (mp-510338) | 0.6312 | 0.000 | 4 |
NaNd(GaSe2)4 (mp-570876) | 0.5451 | 0.000 | 4 |
NaNd(GaS2)4 (mp-14515) | 0.5833 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Al Se |
Final Energy/Atom-4.5553 eV |
Corrected Energy-63.7740 eV
-63.7740 eV = -63.7740 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)