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-1.636 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. |
Density3.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.446 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 MauguinP21 [4] |
HallP 2yb |
Point Group2 |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 275.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 124.8 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 251.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 295.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 220.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 124.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 265.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 282.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 166.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 275.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 176.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 330.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 177.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 309.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 236.5 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 282.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 176.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 249.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 265.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 249.6 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 220.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 132.5 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 62.4 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 220.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 220.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 220.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 275.0 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 249.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 309.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 265.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 110.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 44.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 -1> | 166.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 353.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 177.4 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 118.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 309.1 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 249.6 |
BN (mp-984) | <1 1 1> | <0 1 0> | 275.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 242.3 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 309.1 |
MoS2 (mp-1434) | <1 0 0> | <1 1 1> | 200.2 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 275.0 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 249.6 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 249.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 295.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 132.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 220.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 176.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 353.3 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00283 | 0.00000 | 0.00902 |
-0.13219 | 0.21980 | 0.04949 | 0.00000 | -0.06448 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.02332 | 0.00000 | 0.07316 |
Piezoelectric Modulus ‖eij‖max0.26906 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
-8.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.79 | 0.00 | 0.07 |
0.00 | 5.03 | 0.00 |
0.07 | 0.00 | 5.29 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.58 | 0.00 | 0.00 |
0.00 | 12.77 | 0.00 |
0.00 | 0.00 | 13.08 |
Polycrystalline dielectric constant
εpoly∞
4.70
|
Polycrystalline dielectric constant
εpoly
11.14
|
Refractive Index n2.17 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Eu2GeO5 (mp-648448) | 0.4738 | 0.000 | 3 |
Dy2SiO5 (mp-752405) | 0.4656 | 0.022 | 3 |
Sr2GeSe4 (mp-30293) | 0.4818 | 0.000 | 3 |
Sr2SnS4 (mp-30294) | 0.4455 | 0.000 | 3 |
Gd2GeO5 (mp-561584) | 0.4980 | 0.000 | 3 |
KNdGeS4 (mp-861866) | 0.1879 | 0.000 | 4 |
KYGeS4 (mp-863755) | 0.0521 | 0.000 | 4 |
KYSiS4 (mp-863754) | 0.1983 | 0.000 | 4 |
KSmGeSe4 (mp-11634) | 0.2145 | 0.000 | 4 |
KCeGeSe4 (mp-21176) | 0.2114 | 0.004 | 4 |
K3WS3ClO (mp-565818) | 0.7377 | 0.168 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: S K_sv Ge_d Tb_3 |
Final Energy/Atom-5.0961 eV |
Corrected Energy-76.6531 eV
-76.6531 eV = -71.3454 eV (uncorrected energy) - 5.3077 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)