Final Magnetic Moment6.925 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-3.068 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. |
Density8.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Groupmmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 76.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 214.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 265.3 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 136.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 76.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 345.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 76.6 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 246.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 199.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 214.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 153.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 46.0 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 148.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 199.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 137.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 76.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 245.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 168.6 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 272.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 199.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 136.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 245.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 132.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 76.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 321.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 265.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 306.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 229.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 61.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 291.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 137.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 15.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 46.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 137.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 245.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 306.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 137.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 260.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 229.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 337.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 275.9 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 260.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 229.9 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 306.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 199.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 137.9 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 199.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 122.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 275.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
262 | 157 | 60 | 0 | 0 | 0 |
157 | 262 | 60 | 0 | 0 | 0 |
60 | 60 | 230 | 0 | 0 | 0 |
0 | 0 | 0 | 28 | 0 | 0 |
0 | 0 | 0 | 0 | 28 | 0 |
0 | 0 | 0 | 0 | 0 | 120 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.1 | -3.5 | -0.7 | 0 | 0 | 0 |
-3.5 | 6.1 | -0.7 | 0 | 0 | 0 |
-0.7 | -0.7 | 4.7 | 0 | 0 | 0 |
0 | 0 | 0 | 35.4 | 0 | 0 |
0 | 0 | 0 | 0 | 35.4 | 0 |
0 | 0 | 0 | 0 | 0 | 8.3 |
Shear Modulus GV67 GPa |
Bulk Modulus KV146 GPa |
Shear Modulus GR46 GPa |
Bulk Modulus KR140 GPa |
Shear Modulus GVRH57 GPa |
Bulk Modulus KVRH143 GPa |
Elastic Anisotropy2.29 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
La2PdO4 (mp-8672) | 0.0347 | 0.055 | 3 |
Y2CuO4 (mp-754364) | 0.0464 | 0.051 | 3 |
Ho2CuO4 (mp-754327) | 0.0526 | 0.050 | 3 |
Sm2CuO4 (mp-4210) | 0.0157 | 0.008 | 3 |
Nd2CuO4 (mp-4158) | 0.0444 | 0.001 | 3 |
Sr2Cu(OF)2 (mp-1025280) | 0.4586 | 0.027 | 4 |
LiNd14(Cu3O14)2 (mp-766561) | 0.1310 | 0.009 | 4 |
LiNd6(CuO6)2 (mp-756531) | 0.2391 | 0.026 | 4 |
LiLa4AuO8 (mp-560605) | 0.0433 | 0.000 | 4 |
Ce2Cu(NO)2 (mp-1022723) | 0.0163 | 0.244 | 4 |
Sr2Ti2Bi2OF2 (mp-1078216) | 0.7020 | 0.000 | 5 |
Sr2Ti2Sb2OF2 (mp-1079717) | 0.7432 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd Cu_pv O |
Final Energy/Atom-10.1013 eV |
Corrected Energy-146.9141 eV
Uncorrected energy = -141.4181 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Corrected energy = -146.9141 eV
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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)