Final Magnetic Moment0.001 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-0.698 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. |
Density10.50 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 MauguinP4/mbm [127] |
Hall-P 4 2ab |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 331.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 199.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 140.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 199.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 265.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 64.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 232.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 232.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 321.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 289.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 132.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 257.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 289.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 234.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 265.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 166.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 234.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 321.4 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 289.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 128.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 166.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 232.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 321.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 64.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 298.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 64.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 232.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 232.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 33.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 46.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 328.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 298.7 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 140.8 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 328.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 257.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 33.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 46.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 298.7 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 238.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 257.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 331.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 187.8 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 289.4 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 140.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 99.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 192.9 |
BN (mp-984) | <1 0 1> | <1 0 0> | 166.0 |
BN (mp-984) | <1 1 1> | <1 1 0> | 328.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 328.6 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 328.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
105 | 77 | 77 | 0 | 0 | 0 |
77 | 116 | 59 | 0 | 0 | 0 |
77 | 59 | 116 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 35 | 0 |
0 | 0 | 0 | 0 | 0 | 35 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
26.8 | -11.8 | -11.8 | -0.0 | 0 | 0 |
-11.8 | 16.8 | -0.7 | 0.0 | 0 | 0 |
-11.8 | -0.7 | 16.8 | 0.0 | 0 | 0 |
-0.0 | 0.0 | 0.0 | 50.1 | 0 | 0 |
0 | 0 | 0 | 0 | 28.9 | 0 |
0 | 0 | 0 | 0 | 0 | 28.9 |
Shear Modulus GV26 GPa |
Bulk Modulus KV85 GPa |
Shear Modulus GR23 GPa |
Bulk Modulus KR84 GPa |
Shear Modulus GVRH24 GPa |
Bulk Modulus KVRH85 GPa |
Elastic Anisotropy0.77 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nd2MgNi2 (mp-5925) | 0.1070 | 0.000 | 3 |
Pr2MgNi2 (mp-2926) | 0.1169 | 0.000 | 3 |
Tb2Ni2Sn (mp-1078771) | 0.0726 | 0.003 | 3 |
Dy2Ni2Sn (mp-1079840) | 0.0781 | 0.000 | 3 |
Er2Ni2Sn (mp-1080713) | 0.1336 | 0.000 | 3 |
Zr3Ga2 (mp-30684) | 0.1784 | 0.000 | 2 |
Th3Ga2 (mp-30670) | 0.1622 | 0.021 | 2 |
Ta3Ga2 (mp-16756) | 0.2279 | 0.000 | 2 |
Th3Al2 (mp-2378) | 0.1692 | 0.043 | 2 |
Hf3Si2 (mp-2105) | 0.1691 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Th Ge_d |
Final Energy/Atom-6.9931 eV |
Corrected Energy-69.9306 eV
-69.9306 eV = -69.9306 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)