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-0.308 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. |
Density3.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.354 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 350.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 262.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 320.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 233.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 320.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 204.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 233.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 233.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 204.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 116.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 350.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 87.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 145.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 204.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 291.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 233.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 204.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 233.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 233.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 145.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 116.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 204.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 350.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 320.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 116.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 29.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 262.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 320.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 204.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 87.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 29.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 116.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 87.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 87.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 204.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 262.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 204.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 204.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 116.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 145.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 116.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 29.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 320.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 262.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 204.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 233.4 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 233.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 204.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 204.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
40 | 10 | 17 | -10 | 0 | 0 |
10 | 40 | 17 | 10 | 0 | 0 |
17 | 17 | 49 | 0 | 0 | 0 |
-10 | 10 | 0 | 14 | 0 | 0 |
0 | 0 | 0 | 0 | 14 | -10 |
0 | 0 | 0 | 0 | -10 | 15 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
46.5 | -20.3 | -9.3 | 47.6 | 0 | 0 |
-20.3 | 46.5 | -9.3 | -47.6 | 0 | 0 |
-9.3 | -9.3 | 27.1 | 0 | 0 | 0 |
47.6 | -47.6 | 0 | 137.3 | 0 | 0 |
0 | 0 | 0 | 0 | 137.3 | 95.2 |
0 | 0 | 0 | 0 | 95.2 | 133.7 |
Shear Modulus GV14 GPa |
Bulk Modulus KV24 GPa |
Shear Modulus GR8 GPa |
Bulk Modulus KR24 GPa |
Shear Modulus GVRH11 GPa |
Bulk Modulus KVRH24 GPa |
Elastic Anisotropy3.90 |
Poisson's Ratio0.30 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
8.57 | 0.00 | -0.00 |
0.00 | 8.57 | -0.00 |
-0.00 | -0.00 | 6.19 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.20 | 0.00 | -0.00 |
0.00 | 12.20 | -0.00 |
-0.00 | -0.00 | 12.54 |
Polycrystalline dielectric constant
εpoly∞
7.78
|
Polycrystalline dielectric constant
εpoly
12.31
|
Refractive Index n2.79 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Cu_pv As |
Final Energy/Atom-3.4264 eV |
Corrected Energy-27.4114 eV
-27.4114 eV = -27.4114 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)