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 / Atom0.045 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.045 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. |
Density0.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP |
Band Gap0.892 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 MauguinPmna [53] |
Hall-P 2ac 2 |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 182.2 |
C (mp-48) | <1 0 1> | <0 0 1> | 288.5 |
C (mp-48) | <1 1 0> | <0 0 1> | 303.7 |
C (mp-48) | <1 1 1> | <0 0 1> | 167.0 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 121.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 106.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 227.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 167.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 379.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 121.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 167.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 167.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 212.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 349.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 273.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 45.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 288.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 167.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 227.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 45.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 288.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 227.7 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 227.7 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 303.7 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 288.5 |
C (mp-48) | <1 0 0> | <0 0 1> | 197.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 121.5 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 121.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 227.7 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 199.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 45.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 227.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 136.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 212.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 167.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 227.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 318.8 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 199.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 45.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 227.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 197.4 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 288.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 242.9 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 242.9 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 273.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 60.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 303.7 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 136.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 379.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 212.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
6 | -0 | 5 | 0 | 0 | 0 |
-0 | -0 | -0 | 0 | 0 | 0 |
5 | -0 | 29 | 0 | 0 | 0 |
0 | 0 | 0 | -0 | 0 | 0 |
0 | 0 | 0 | 0 | 6 | 0 |
0 | 0 | 0 | 0 | 0 | -0 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
161.7 | -583.1 | -29.5 | 0 | 0 | 0 |
-583.1 | -12935.9 | 29.9 | 0 | 0 | 0 |
-29.5 | 29.9 | 39.2 | 0 | 0 | 0 |
0 | 0 | 0 | -51230.5 | 0 | 0 |
0 | 0 | 0 | 0 | 155.6 | 0 |
0 | 0 | 0 | 0 | 0 | -15292.9 |
Shear Modulus GV3 GPa |
Bulk Modulus KV5 GPa |
Shear Modulus GR-0 GPa |
Bulk Modulus KR-0 GPa |
Shear Modulus GVRH2 GPa |
Bulk Modulus KVRH2 GPa |
Elastic Anisotropy-348.65 |
Poisson's Ratio0.22 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.13 | 0.00 | 0.00 |
0.00 | 1.15 | 0.00 |
0.00 | 0.00 | 2.71 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.49 | 0.00 | 0.00 |
0.00 | 1.15 | 0.00 |
0.00 | 0.00 | 2.71 |
Polycrystalline dielectric constant
εpoly∞
2.66
|
Polycrystalline dielectric constant
εpoly
2.78
|
Refractive Index n1.63 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HF (mp-632296) | 0.5351 | 0.000 | 2 |
HBr (mp-32684) | 0.5860 | 0.023 | 2 |
CO (mp-556660) | 0.5204 | 0.676 | 2 |
CaC2 (mp-1071565) | 0.5387 | 3.632 | 2 |
NO (mp-31000) | 0.3385 | 0.467 | 2 |
F2 (mp-561203) | 0.4288 | 0.000 | 1 |
N2 (mp-568584) | 0.4978 | 0.000 | 1 |
N2 (mp-570747) | 0.3642 | 0.000 | 1 |
H2 (mp-973783) | 0.4574 | 0.000 | 1 |
O2 (mp-1091399) | 0.4681 | 0.001 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P |
Final Energy/Atom-5.3682 eV |
Corrected Energy-21.4729 eV
-21.4729 eV = -21.4729 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)