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-1.060 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. |
Density5.57 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/m [87] |
Hall-I 4 |
Point Group4/m |
Crystal Systemtetragonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 0> | 336.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 238.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 340.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 306.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 238.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 136.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 284.3 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 192.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 238.0 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 100.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 238.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 306.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 238.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 306.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 336.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 340.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 272.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 170.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 189.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 136.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 284.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 68.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 170.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 204.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 68.0 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 170.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 68.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 272.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 170.0 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 284.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 201.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 238.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 272.0 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 336.5 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 336.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 102.0 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 306.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 336.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 340.0 |
BN (mp-984) | <0 0 1> | <1 1 0> | 240.4 |
BN (mp-984) | <1 0 0> | <1 1 0> | 240.4 |
BN (mp-984) | <1 0 1> | <1 1 0> | 240.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 144.2 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 306.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 201.3 |
Al (mp-134) | <1 1 0> | <1 0 0> | 68.0 |
Al (mp-134) | <1 1 1> | <1 0 0> | 170.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 306.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 340.0 |
TeO2 (mp-2125) | <1 0 1> | <1 1 0> | 240.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
164 | 51 | 51 | 0 | 0 | 0 |
51 | 126 | 70 | 1 | 0 | 0 |
51 | 70 | 126 | -1 | 0 | 0 |
0 | 1 | -1 | 37 | 0 | 0 |
0 | 0 | 0 | 0 | 61 | 0 |
0 | 0 | 0 | 0 | 0 | 61 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.3 | -1.9 | -1.9 | -0.0 | -0.0 | 0.0 |
-1.9 | 11.9 | -5.8 | -0.3 | 0.0 | 0.0 |
-1.9 | -5.8 | 11.9 | 0.3 | -0.0 | -0.0 |
-0.0 | -0.3 | 0.3 | 27.0 | 0.0 | -0.0 |
-0.0 | 0.0 | -0.0 | 0.0 | 16.4 | 0.0 |
0.0 | 0.0 | -0.0 | -0.0 | 0.0 | 16.4 |
Shear Modulus GV48 GPa |
Bulk Modulus KV84 GPa |
Shear Modulus GR44 GPa |
Bulk Modulus KR84 GPa |
Shear Modulus GVRH46 GPa |
Bulk Modulus KVRH84 GPa |
Elastic Anisotropy0.49 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zr5Te4 (mp-350) | 0.3038 | 0.000 | 2 |
V5S4 (mp-1133) | 0.2267 | 0.000 | 2 |
Nb5Se4 (mp-15837) | 0.4265 | 0.007 | 2 |
Ti5Te4 (mp-7498) | 0.4059 | 0.000 | 2 |
V5Se4 (mp-1087497) | 0.3399 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Se |
Final Energy/Atom-6.9999 eV |
Corrected Energy-62.9993 eV
-62.9993 eV = -62.9993 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)