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-0.079 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. |
Density12.45 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/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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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> | 232.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 161.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 283.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 283.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 202.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 232.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 161.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 283.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 283.3 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 283.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 278.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 246.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 139.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 323.8 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 221.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 202.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 121.4 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 121.4 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 232.1 |
Te2W (mp-22693) | <1 0 0> | <1 1 1> | 294.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 323.8 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 286.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 232.1 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 171.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 121.4 |
BN (mp-984) | <1 0 1> | <1 1 1> | 221.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 283.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 229.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 1> | 221.1 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 323.8 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 232.1 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 283.3 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 123.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 92.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 323.8 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 323.8 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 232.1 |
C (mp-66) | <1 1 1> | <1 0 0> | 161.9 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 242.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 57.2 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 283.3 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 185.7 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 202.4 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 232.1 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 161.9 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 202.4 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 0> | 57.2 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 121.4 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 139.3 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 46.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
109 | 48 | 48 | 0 | 0 | 0 |
48 | 133 | 83 | 0 | 0 | 0 |
48 | 83 | 133 | 0 | 0 | 0 |
0 | 0 | 0 | 46 | 0 | 0 |
0 | 0 | 0 | 0 | 22 | 0 |
0 | 0 | 0 | 0 | 0 | 22 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.4 | -2.5 | -2.5 | 0 | 0 | 0 |
-2.5 | 12.8 | -7.1 | 0 | 0 | 0 |
-2.5 | -7.1 | 12.8 | 0 | 0 | 0 |
0 | 0 | 0 | 21.8 | 0 | 0 |
0 | 0 | 0 | 0 | 44.7 | 0 |
0 | 0 | 0 | 0 | 0 | 44.7 |
Shear Modulus GV31 GPa |
Bulk Modulus KV81 GPa |
Shear Modulus GR28 GPa |
Bulk Modulus KR78 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH80 GPa |
Elastic Anisotropy0.56 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb4CoP (mp-21447) | 0.2344 | 0.044 | 3 |
Nb4SiNi (mp-22396) | 0.3270 | 0.009 | 3 |
Ta4FeP (mp-22444) | 0.2221 | 0.055 | 3 |
Nb4FeSi (mp-22312) | 0.3038 | 0.048 | 3 |
Zr4CuP (mp-581733) | 0.2862 | 0.063 | 3 |
Co2B (mp-1071320) | 0.0966 | 0.079 | 2 |
Co2B (mp-493) | 0.1135 | 0.079 | 2 |
FeSb2 (mp-1072181) | 0.0990 | 0.244 | 2 |
Tl2Pd (mp-570896) | 0.1149 | 0.000 | 2 |
Zr2Rh (mp-571664) | 0.0778 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rh_pv Pb_d |
Final Energy/Atom-5.0002 eV |
Corrected Energy-30.0013 eV
-30.0013 eV = -30.0013 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)