Final Magnetic Moment2.575 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.443 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.099 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. |
Density2.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuCl2 + Cl2 |
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 MauguinI42m [121] |
HallI 4 2 |
Point Group42m |
Crystal Systemtetragonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 337.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 213.0 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 303.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 260.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 118.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 307.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 280.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 284.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 189.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 189.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 284.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 203.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 118.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 280.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 213.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 355.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 280.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 284.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 307.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 203.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 189.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 307.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 280.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 284.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 213.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 203.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 142.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 284.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 142.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 355.0 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 151.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 213.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 213.0 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 280.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 142.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 203.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 213.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 118.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 213.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 203.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 213.0 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 303.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 307.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 213.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 355.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 331.4 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 203.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 213.0 |
Al (mp-134) | <1 1 0> | <1 0 0> | 203.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 142.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
6 | 1 | 0 | 0 | 0 | 0 |
1 | 6 | 0 | 0 | 0 | 0 |
0 | 0 | 4 | 0 | 0 | 0 |
0 | 0 | 0 | -1 | 0 | 0 |
0 | 0 | 0 | 0 | -1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
182.1 | -42.9 | -16.6 | 0 | 0 | 0 |
-42.9 | 182.1 | -16.6 | 0 | 0 | 0 |
-16.6 | -16.6 | 256 | 0 | 0 | 0 |
0 | 0 | 0 | -1966.9 | 0 | 0 |
0 | 0 | 0 | 0 | -1966.9 | 0 |
0 | 0 | 0 | 0 | 0 | 4311.4 |
Shear Modulus GV1 GPa |
Bulk Modulus KV2 GPa |
Shear Modulus GR4 GPa |
Bulk Modulus KR2 GPa |
Shear Modulus GVRH2 GPa |
Bulk Modulus KVRH2 GPa |
Elastic Anisotropy-3.98 |
Poisson's Ratio0.12 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Os(OF)2 (mp-675119) | 0.4199 | 0.293 | 3 |
Cs4CO4 (mp-561834) | 0.4625 | 0.210 | 3 |
CsPO4 (mp-1095630) | 0.4527 | 0.232 | 3 |
P4PtF12 (mp-555863) | 0.4651 | 0.000 | 3 |
SiH3F (mp-28289) | 0.4020 | 0.024 | 3 |
PHSF2 (mp-642795) | 0.5612 | 0.000 | 4 |
BP(IBr)3 (mp-567433) | 0.4721 | 0.000 | 4 |
CsOsNO3 (mp-561383) | 0.5427 | 0.000 | 4 |
KBCF6 (mp-559721) | 0.5492 | 0.200 | 4 |
H4NClO4 (mp-698084) | 0.5512 | 0.350 | 4 |
SnI4 (mp-23182) | 0.3240 | 0.000 | 2 |
SnBr4 (mp-23216) | 0.3596 | 0.000 | 2 |
GeI4 (mp-23266) | 0.3595 | 0.000 | 2 |
PbCl4 (mp-570355) | 0.2920 | 0.000 | 2 |
CuI4 (mp-33218) | 0.3514 | 0.195 | 2 |
RbCS(OF)3 (mp-6858) | 0.7091 | 0.111 | 5 |
H24C8S(NO2)2 (mp-707249) | 0.6067 | 0.143 | 5 |
H10C3NClO4 (mp-554570) | 0.6937 | 0.586 | 5 |
H12C4NClO4 (mp-24767) | 0.5929 | 0.554 | 5 |
AgH4WS4N (mp-643431) | 0.6698 | 0.020 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Cl |
Final Energy/Atom-2.2660 eV |
Corrected Energy-11.3300 eV
-11.3300 eV = -11.3300 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)