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-0.260 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. |
Density4.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.381 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 MauguinPmmn [59] |
HallP 2 2ab 1ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 237.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 218.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 218.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 79.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 218.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 267.1 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 271.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 317.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 305.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 174.4 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 79.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 305.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 317.0 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 79.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 218.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 348.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 348.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 305.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 317.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 87.2 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 99.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 218.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 348.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 43.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 218.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 90.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 130.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 43.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 218.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 218.0 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 158.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 218.0 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 297.4 |
BN (mp-984) | <1 0 0> | <0 1 1> | 271.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 348.8 |
BN (mp-984) | <1 1 0> | <0 1 1> | 271.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 237.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 297.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 317.0 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 130.8 |
MoS2 (mp-1434) | <1 0 1> | <0 1 1> | 271.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 348.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 348.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 267.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 130.8 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 238.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 237.7 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 297.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 218.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 198.3 |
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.47 | 0.00 | 0.00 |
0.00 | 5.72 | 0.00 |
0.00 | 0.00 | 14.91 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.89 | 0.00 | 0.00 |
0.00 | 11.48 | 0.00 |
0.00 | 0.00 | 18.68 |
Polycrystalline dielectric constant
εpoly∞
9.03
|
Polycrystalline dielectric constant
εpoly
13.68
|
Refractive Index n3.01 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba(NaSi2)2 (mp-752573) | 0.6560 | 0.000 | 3 |
Rb3Sn4Au (mp-17401) | 0.5527 | 0.000 | 3 |
K3Sn4Au (mp-18500) | 0.6284 | 0.000 | 3 |
Cs3Ge4Au (mp-510341) | 0.3985 | 0.000 | 3 |
K3Ge4Au (mp-17112) | 0.2976 | 0.000 | 3 |
EuIn2(GeIr)4 (mp-1095411) | 0.7385 | 0.000 | 4 |
Mn4Si7 (mp-568121) | 0.6465 | 0.000 | 2 |
Ge23Mo13 (mp-569901) | 0.6450 | 0.037 | 2 |
Mn15Si26 (mp-752) | 0.6542 | 0.006 | 2 |
Mg2Si (mp-1074667) | 0.5694 | 0.164 | 2 |
Mg2Si (mp-1074759) | 0.6339 | 0.174 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Ge_d Au |
Final Energy/Atom-3.3489 eV |
Corrected Energy-53.5829 eV
-53.5829 eV = -53.5829 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)