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-0.870 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. |
Density8.51 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*
|
SubclassificationNLC†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 298.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 213.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 85.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 170.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 185.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 138.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 153.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 273.1 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 246.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 197.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 256.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 62.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 307.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 213.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 136.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 221.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 183.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 185.2 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 273.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 127.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 204.8 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 153.6 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 119.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 170.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 213.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 221.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 170.5 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 136.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 183.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 251.8 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 273.1 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 204.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 298.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 138.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 85.3 |
BN (mp-984) | <1 0 1> | <0 1 0> | 136.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | 324.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 273.1 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 187.8 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 125.9 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 91.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 307.2 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 273.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 324.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 136.6 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 170.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 213.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 188.8 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 273.1 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 197.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
133 | 15 | 53 | 0 | 0 | 0 |
15 | 168 | 2 | 0 | 0 | 0 |
53 | 2 | 126 | 0 | 0 | 0 |
0 | 0 | 0 | 34 | 0 | 0 |
0 | 0 | 0 | 0 | 94 | 0 |
0 | 0 | 0 | 0 | 0 | 49 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.1 | -0.8 | -3.8 | 0 | 0 | 0 |
-0.8 | 6 | 0.2 | 0 | 0 | 0 |
-3.8 | 0.2 | 9.5 | 0 | 0 | 0 |
0 | 0 | 0 | 29.2 | 0 | 0 |
0 | 0 | 0 | 0 | 10.6 | 0 |
0 | 0 | 0 | 0 | 0 | 20.3 |
Shear Modulus GV59 GPa |
Bulk Modulus KV63 GPa |
Shear Modulus GR51 GPa |
Bulk Modulus KR63 GPa |
Shear Modulus GVRH55 GPa |
Bulk Modulus KVRH63 GPa |
Elastic Anisotropy0.87 |
Poisson's Ratio0.16 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf2NiP (mp-5918) | 0.4875 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.5640 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.5576 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.4692 | 0.000 | 3 |
Ba2PtAu (mp-675690) | 0.6937 | 0.003 | 3 |
SrCa2In2Ge (mp-619206) | 0.5113 | 0.106 | 4 |
YGe (mp-9971) | 0.0087 | 0.000 | 2 |
TmGe (mp-998911) | 0.0781 | 0.000 | 2 |
TbGe (mp-1405) | 0.0309 | 0.000 | 2 |
HoGe (mp-16342) | 0.0390 | 0.017 | 2 |
ErGe (mp-2264) | 0.0539 | 0.000 | 2 |
Si (mp-1001113) | 0.6412 | 0.490 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Ge_d |
Final Energy/Atom-5.4845 eV |
Corrected Energy-21.9382 eV
-21.9382 eV = -21.9382 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)