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-0.478 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.291 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. |
Density3.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuO + ClO2 + CuCl2 |
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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 186.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 69.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 163.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 233.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 163.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 373.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 175.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 303.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 322.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 116.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 223.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 69.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 138.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 303.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 326.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 186.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 163.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 284.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 209.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 350.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 175.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 163.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 116.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 322.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 292.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 163.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 256.5 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 262.9 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 303.1 |
Te2W (mp-22693) | <1 1 1> | <1 0 0> | 116.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 46.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 256.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 349.7 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 292.1 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 223.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 303.1 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 175.3 |
BN (mp-984) | <1 1 0> | <1 1 0> | 234.3 |
BN (mp-984) | <1 1 1> | <0 1 0> | 298.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 69.9 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 350.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 163.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 163.2 |
CdTe (mp-406) | <1 1 1> | <1 0 1> | 292.1 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 303.1 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 303.1 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 209.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 163.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 116.6 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 292.1 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaSO2 (mp-27500) | 0.6033 | 0.119 | 3 |
TlSb3S5 (mp-27515) | 0.5276 | 0.004 | 3 |
K2Sb4S7 (mp-27749) | 0.5730 | 0.001 | 3 |
Tl2Te2O5 (mp-29690) | 0.6024 | 0.000 | 3 |
Cs(SbS2)2 (mp-8890) | 0.5835 | 0.000 | 3 |
KNa2AlH6 (mp-600151) | 0.7423 | 0.155 | 4 |
LiVOF3 (mp-765498) | 0.6701 | 0.071 | 4 |
BiTeIO3 (mp-559332) | 0.6158 | 0.007 | 4 |
SnHg2(SBr)2 (mp-554096) | 0.7292 | 0.046 | 4 |
AgAsPbS3 (mp-22665) | 0.7413 | 0.000 | 4 |
TeO2 (mp-8377) | 0.6176 | 0.011 | 2 |
Al4C3 (mp-743752) | 0.5555 | 0.585 | 2 |
Bi2O3 (mp-556549) | 0.6920 | 0.024 | 2 |
IO2 (mp-23170) | 0.7062 | 0.010 | 2 |
In2Se3 (mp-672673) | 0.6518 | 0.407 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Cl O |
Final Energy/Atom-4.2169 eV |
Corrected Energy-34.3191 eV
-34.3191 eV = -33.7352 eV (uncorrected energy) - 0.5839 eV (MP Anion Correction)
|
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)