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-0.904 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. |
Density9.95 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/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 184.4 |
C (mp-48) | <1 0 0> | <0 0 1> | 225.3 |
C (mp-48) | <1 0 1> | <0 0 1> | 307.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 293.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 125.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 102.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 225.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 143.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 307.3 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 326.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 266.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 307.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 163.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 41.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 167.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 204.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 307.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 233.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 348.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 41.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 59.3 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 293.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 266.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 313.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 266.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 184.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 163.9 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 1> | 326.6 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 118.6 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 237.1 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 245.8 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 266.3 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 1> | 186.6 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 163.9 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 163.9 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 237.1 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 368.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 81.9 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 335.4 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 184.4 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 118.6 |
TiO2 (mp-390) | <1 1 1> | <1 0 1> | 280.0 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 327.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 251.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 184.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 177.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 313.6 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 296.4 |
MgF2 (mp-1249) | <0 0 1> | <1 1 0> | 177.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
94 | 69 | 38 | 0 | 0 | 0 |
69 | 94 | 38 | 0 | 0 | 0 |
38 | 38 | 113 | 0 | 0 | 0 |
0 | 0 | 0 | 26 | 0 | 0 |
0 | 0 | 0 | 0 | 26 | 0 |
0 | 0 | 0 | 0 | 0 | 50 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
23.6 | -16.4 | -2.5 | 0 | 0 | 0 |
-16.4 | 23.6 | -2.5 | 0 | 0 | 0 |
-2.5 | -2.5 | 10.5 | 0 | 0 | 0 |
0 | 0 | 0 | 38.3 | 0 | 0 |
0 | 0 | 0 | 0 | 38.3 | 0 |
0 | 0 | 0 | 0 | 0 | 19.9 |
Shear Modulus GV31 GPa |
Bulk Modulus KV66 GPa |
Shear Modulus GR25 GPa |
Bulk Modulus KR66 GPa |
Shear Modulus GVRH28 GPa |
Bulk Modulus KVRH66 GPa |
Elastic Anisotropy1.23 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PuSbTe (mp-1018953) | 0.1021 | 0.000 | 3 |
UBiTe (mp-972408) | 0.1416 | 0.000 | 3 |
ThSbSe (mp-1019359) | 0.1804 | 0.000 | 3 |
ThAsS (mp-1019358) | 0.1032 | 0.000 | 3 |
NpSbTe (mp-1018824) | 0.1310 | 0.000 | 3 |
ThSb2 (mp-7568) | 0.0915 | 0.000 | 2 |
PaP2 (mp-1019093) | 0.0959 | 0.000 | 2 |
LaSe2 (mp-1019091) | 0.0715 | 0.029 | 2 |
ThBi2 (mp-571335) | 0.0327 | 0.000 | 2 |
LaS2 (mp-1018751) | 0.0651 | 0.097 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Th Bi Te |
Final Energy/Atom-5.7187 eV |
Corrected Energy-35.1564 eV
Uncorrected energy = -34.3124 eV
Composition-based energy adjustment (-0.422 eV/atom x 2.0 atoms) = -0.8440 eV
Corrected energy = -35.1564 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)