Final Magnetic Moment0.046 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-0.578 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density10.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTh3Ge2 + Th |
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*
|
SubclassificationES†
|
Crossing TypeLine
|
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) | <1 0 0> | <1 0 1> | 142.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 127.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 316.2 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 84.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 274.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 135.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 252.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 271.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 284.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 271.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 329.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 274.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 164.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 135.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 319.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 274.6 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 319.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 213.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 225.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 252.7 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 191.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 54.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 71.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 319.4 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 319.4 |
Te2Mo (mp-602) | <1 1 1> | <1 1 0> | 191.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 219.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 274.6 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 213.3 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 213.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 219.7 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 225.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 225.8 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 319.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 142.2 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 329.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 219.7 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 252.7 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 191.6 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 225.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 274.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 213.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 274.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 316.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 142.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 219.7 |
BN (mp-984) | <0 0 1> | <1 1 0> | 319.4 |
BN (mp-984) | <1 0 1> | <1 0 0> | 316.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 164.8 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 329.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
117 | 60 | 60 | 0 | 0 | 0 |
60 | 98 | 72 | 0 | 0 | 0 |
60 | 72 | 98 | 0 | 0 | 0 |
0 | 0 | 0 | 25 | 0 | 0 |
0 | 0 | 0 | 0 | 36 | 0 |
0 | 0 | 0 | 0 | 0 | 36 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.3 | -4.7 | -4.7 | 0 | 0 | 0 |
-4.7 | 23.6 | -14.4 | 0 | 0 | 0 |
-4.7 | -14.4 | 23.6 | 0 | 0 | 0 |
0 | 0 | 0 | 39.2 | 0 | 0 |
0 | 0 | 0 | 0 | 27.6 | 0 |
0 | 0 | 0 | 0 | 0 | 27.6 |
Shear Modulus GV28 GPa |
Bulk Modulus KV77 GPa |
Shear Modulus GR24 GPa |
Bulk Modulus KR77 GPa |
Shear Modulus GVRH26 GPa |
Bulk Modulus KVRH77 GPa |
Elastic Anisotropy0.74 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb4CoP (mp-21447) | 0.1173 | 0.044 | 3 |
Nb4SiNi (mp-22396) | 0.2519 | 0.009 | 3 |
Ta4FeP (mp-22444) | 0.2182 | 0.055 | 3 |
Nb4CoSi (mp-10003) | 0.2992 | 0.013 | 3 |
Zr4CuP (mp-581733) | 0.2514 | 0.063 | 3 |
Ti2B (mp-1025149) | 0.0733 | 0.160 | 2 |
MnSn2 (mp-1077425) | 0.0245 | 0.136 | 2 |
Ta2Si (mp-2783) | 0.0109 | 0.002 | 2 |
Hf2Ni (mp-861) | 0.0495 | 0.005 | 2 |
MnSn2 (mp-20086) | 0.0623 | 0.136 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Th Ge_d |
Final Energy/Atom-7.0596 eV |
Corrected Energy-42.3573 eV
Uncorrected energy = -42.3573 eV
Corrected energy = -42.3573 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)