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-0.875 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. |
Density8.28 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 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 233.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 189.1 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 126.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 214.4 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 92.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 309.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 327.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 137.6 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 171.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 187.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 223.5 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 199.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 187.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 257.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 154.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 233.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 300.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 140.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 300.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 86.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 187.1 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 275.1 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 199.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 233.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 128.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 214.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 199.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 214.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 257.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 190.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 275.1 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 206.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 171.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 171.5 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 137.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 63.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 309.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 214.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 184.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 137.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 223.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 184.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 253.8 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 326.7 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 138.6 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 190.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 327.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 137.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 171.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 46.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
133 | 22 | 59 | 0 | 0 | 0 |
22 | 172 | 11 | 0 | 0 | 0 |
59 | 11 | 134 | 0 | 0 | 0 |
0 | 0 | 0 | 34 | 0 | 0 |
0 | 0 | 0 | 0 | 93 | 0 |
0 | 0 | 0 | 0 | 0 | 49 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.5 | -1 | -4.1 | 0 | 0 | 0 |
-1 | 5.9 | -0.1 | 0 | 0 | 0 |
-4.1 | -0.1 | 9.3 | 0 | 0 | 0 |
0 | 0 | 0 | 29.2 | 0 | 0 |
0 | 0 | 0 | 0 | 10.8 | 0 |
0 | 0 | 0 | 0 | 0 | 20.4 |
Shear Modulus GV58 GPa |
Bulk Modulus KV69 GPa |
Shear Modulus GR50 GPa |
Bulk Modulus KR69 GPa |
Shear Modulus GVRH54 GPa |
Bulk Modulus KVRH69 GPa |
Elastic Anisotropy0.85 |
Poisson's Ratio0.19 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf2NiP (mp-5918) | 0.4912 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.5661 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.5597 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.4729 | 0.000 | 3 |
Ba2PtAu (mp-675690) | 0.6945 | 0.003 | 3 |
SrCa2In2Ge (mp-619206) | 0.5185 | 0.106 | 4 |
YGe (mp-9971) | 0.0334 | 0.000 | 2 |
DyGe (mp-20122) | 0.0309 | 0.000 | 2 |
LaSn (mp-1018047) | 0.0682 | 0.000 | 2 |
HoGe (mp-16342) | 0.0458 | 0.017 | 2 |
ErGe (mp-2264) | 0.0632 | 0.000 | 2 |
Si (mp-1001113) | 0.6392 | 0.490 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tb_3 Ge_d |
Final Energy/Atom-5.5038 eV |
Corrected Energy-22.0152 eV
-22.0152 eV = -22.0152 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)