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-0.039 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. |
Density12.52 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/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationESFD†
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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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 278.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 304.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 167.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 278.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 129.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 304.3 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 140.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 121.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 301.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 167.3 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 243.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 247.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 182.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 344.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 301.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 334.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 172.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 247.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 334.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 129.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 182.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 129.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 182.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 182.6 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 258.2 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 211.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 215.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 129.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 215.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 278.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 223.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 301.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 165.1 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 281.7 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 165.1 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 301.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 301.2 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 129.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 223.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 121.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 344.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 172.1 |
BN (mp-984) | <1 0 1> | <1 0 0> | 301.2 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 304.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 243.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 278.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 140.9 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 304.3 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 215.2 |
TeO2 (mp-2125) | <1 0 1> | <1 1 0> | 304.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
78 | 36 | 36 | 0 | 0 | 0 |
36 | 27 | 12 | 0 | 0 | 0 |
36 | 12 | 27 | 0 | 0 | 0 |
0 | 0 | 0 | 8 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 0 |
0 | 0 | 0 | 0 | 0 | 9 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
90.1 | -84.2 | -84.2 | 0 | 0 | 0 |
-84.2 | 125.4 | 58.2 | 0 | 0 | 0 |
-84.2 | 58.2 | 125.4 | 0 | 0 | 0 |
0 | 0 | 0 | 122 | 0 | 0 |
0 | 0 | 0 | 0 | 112.1 | 0 |
0 | 0 | 0 | 0 | 0 | 112.1 |
Shear Modulus GV8 GPa |
Bulk Modulus KV33 GPa |
Shear Modulus GR5 GPa |
Bulk Modulus KR8 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH21 GPa |
Elastic Anisotropy5.96 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb4CoP (mp-21447) | 0.4315 | 0.044 | 3 |
Nb4SiNi (mp-22396) | 0.2801 | 0.009 | 3 |
Nb4FeSi (mp-22312) | 0.5002 | 0.048 | 3 |
Nb4CoSi (mp-10003) | 0.4239 | 0.013 | 3 |
Zr4CuP (mp-581733) | 0.3868 | 0.063 | 3 |
Zr2Al (mp-12773) | 0.1486 | 0.058 | 2 |
Th2In (mp-21428) | 0.0791 | 0.030 | 2 |
Hf2Ga (mp-30572) | 0.1383 | 0.000 | 2 |
Th2Tl (mp-1076974) | 0.0745 | 0.037 | 2 |
Th2Ag (mp-2233) | 0.0455 | 0.019 | 2 |
Bi (mp-1078637) | 0.7416 | 0.101 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tl_d Au |
Final Energy/Atom-2.7046 eV |
Corrected Energy-16.2273 eV
-16.2273 eV = -16.2273 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)