Final Magnetic Moment0.004 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-0.856 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. |
Density14.20 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 48.5 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 240.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 145.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 240.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 42.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 137.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 242.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 28.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 202.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 127.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 198.6 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 202.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 148.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 171.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 206.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 145.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 240.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 260.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 111.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 156.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 85.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 127.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 240.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 171.6 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 145.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 312.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 242.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 111.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 269.5 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 260.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 340.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 291.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 255.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 127.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 184.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 127.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 111.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 127.6 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 339.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 283.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 312.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 127.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 309.0 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 111.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 212.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 354.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 198.6 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 283.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 255.3 |
YVO4 (mp-19133) | <1 1 1> | <1 1 1> | 252.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
124 | 81 | 74 | 0 | 0 | 0 |
81 | 124 | 74 | 0 | 0 | 0 |
74 | 74 | 190 | 0 | 0 | 0 |
0 | 0 | 0 | 28 | 0 | 0 |
0 | 0 | 0 | 0 | 28 | 0 |
0 | 0 | 0 | 0 | 0 | 63 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.1 | -8.3 | -2.6 | 0 | 0 | 0 |
-8.3 | 15.1 | -2.6 | 0 | 0 | 0 |
-2.6 | -2.6 | 7.3 | 0 | 0 | 0 |
0 | 0 | 0 | 35.7 | 0 | 0 |
0 | 0 | 0 | 0 | 35.7 | 0 |
0 | 0 | 0 | 0 | 0 | 15.9 |
Shear Modulus GV38 GPa |
Bulk Modulus KV99 GPa |
Shear Modulus GR32 GPa |
Bulk Modulus KR97 GPa |
Shear Modulus GVRH35 GPa |
Bulk Modulus KVRH98 GPa |
Elastic Anisotropy0.89 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaSb2Au (mp-675224) | 0.1841 | 0.286 | 3 |
HoAu2 (mp-990) | 0.0286 | 0.000 | 2 |
ReC2 (mp-1008806) | 0.0296 | 1.529 | 2 |
GdAu2 (mp-1063174) | 0.0329 | 0.000 | 2 |
YbAu2 (mp-1668) | 0.0338 | 0.000 | 2 |
DyAu2 (mp-11241) | 0.0224 | 0.000 | 2 |
Si (mp-1056579) | 0.1674 | 0.486 | 1 |
Sc (mp-601273) | 0.2632 | 0.128 | 1 |
Pa (mp-62) | 0.0490 | 0.027 | 1 |
Pr (mp-1056311) | 0.4581 | 0.086 | 1 |
Sn (mp-55) | 0.3445 | 0.063 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tb_3 Au |
Final Energy/Atom-4.5835 eV |
Corrected Energy-13.7506 eV
-13.7506 eV = -13.7506 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)