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-0.527 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. |
Density6.61 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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 1 0> | 175.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 234.2 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 146.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 227.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 292.7 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 99.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 140.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 58.5 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 248.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 149.3 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 58.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 248.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 201.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 263.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 322.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 263.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 175.6 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 248.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 292.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 161.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 280.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 351.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 234.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 199.1 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 149.3 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 99.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 140.0 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 58.5 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 29.3 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 199.1 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 234.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 49.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 70.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 248.8 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 146.4 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 204.9 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 49.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 281.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 70.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 227.7 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 322.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 140.0 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 151.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 70.0 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 248.8 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 234.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 87.8 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 227.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 87.8 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 322.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
135 | 26 | 56 | 0 | 0 | 0 |
26 | 64 | 35 | 0 | 0 | 0 |
56 | 35 | 145 | 0 | 0 | 0 |
0 | 0 | 0 | 38 | 0 | 0 |
0 | 0 | 0 | 0 | 80 | 0 |
0 | 0 | 0 | 0 | 0 | 40 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9 | -2 | -3 | 0 | 0 | 0 |
-2 | 18.5 | -3.7 | 0 | 0 | 0 |
-3 | -3.7 | 8.9 | 0 | 0 | 0 |
0 | 0 | 0 | 26.4 | 0 | 0 |
0 | 0 | 0 | 0 | 12.6 | 0 |
0 | 0 | 0 | 0 | 0 | 25 |
Shear Modulus GV47 GPa |
Bulk Modulus KV64 GPa |
Shear Modulus GR40 GPa |
Bulk Modulus KR52 GPa |
Shear Modulus GVRH43 GPa |
Bulk Modulus KVRH58 GPa |
Elastic Anisotropy1.02 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaIn2Pd (mp-1025520) | 0.2751 | 0.000 | 3 |
EuIn2Ni (mp-19997) | 0.3090 | 0.000 | 3 |
YAl2Co (mp-16493) | 0.2554 | 0.000 | 3 |
BaIn2Rh (mp-11078) | 0.3068 | 0.000 | 3 |
YbAl2Pd (mp-1080600) | 0.2835 | 0.000 | 3 |
MgH2 (mp-23712) | 0.6784 | 0.082 | 2 |
PRu2 (mp-21911) | 0.7105 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Al Ni_pv |
Final Energy/Atom-4.2293 eV |
Corrected Energy-33.8344 eV
Uncorrected energy = -33.8344 eV
Corrected energy = -33.8344 eV
|
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)