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-0.525 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.117 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. |
Density9.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToThGe2 |
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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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) | <0 0 1> | <0 0 1> | 231.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 248.4 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 193.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 298.0 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 196.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 136.8 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 281.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 82.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 211.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 331.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 248.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 347.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 298.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 281.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 211.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 82.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 96.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 132.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 136.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 165.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 66.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 149.0 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 211.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 136.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 281.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 68.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 82.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 264.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 215.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.6 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 70.4 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 290.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 248.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 281.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 281.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 215.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 82.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 215.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 314.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 16.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 96.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 149.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 380.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 264.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 215.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 99.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
122 | 74 | 65 | 0 | 0 | 0 |
74 | 122 | 65 | 0 | 0 | 0 |
65 | 65 | 106 | 0 | 0 | 0 |
0 | 0 | 0 | 26 | 0 | 0 |
0 | 0 | 0 | 0 | 26 | 0 |
0 | 0 | 0 | 0 | 0 | 69 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.7 | -6.1 | -5.3 | 0 | 0 | 0 |
-6.1 | 14.7 | -5.3 | 0 | 0 | 0 |
-5.3 | -5.3 | 16 | 0 | 0 | 0 |
0 | 0 | 0 | 37.9 | 0 | 0 |
0 | 0 | 0 | 0 | 37.9 | 0 |
0 | 0 | 0 | 0 | 0 | 14.6 |
Shear Modulus GV34 GPa |
Bulk Modulus KV84 GPa |
Shear Modulus GR29 GPa |
Bulk Modulus KR84 GPa |
Shear Modulus GVRH31 GPa |
Bulk Modulus KVRH84 GPa |
Elastic Anisotropy0.90 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiEu2Si3 (mp-581678) | 0.7351 | 0.000 | 3 |
TbGe2 (mp-1071768) | 0.2266 | 0.104 | 2 |
GdGe2 (mp-1072982) | 0.1329 | 0.011 | 2 |
PuGe2 (mp-1016) | 0.2989 | 0.690 | 2 |
YGe2 (mp-10213) | 0.1587 | 0.108 | 2 |
SmGe2 (mp-12750) | 0.2214 | 0.078 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Th Ge_d |
Final Energy/Atom-6.0743 eV |
Corrected Energy-36.4456 eV
-36.4456 eV = -36.4456 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)