Final Magnetic Moment3.000 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-2.401 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.115 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. |
Density3.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZnF2 + CrF3 + S |
Band Gap1.219 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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> | <1 1 1> | 217.7 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 154.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 88.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 53.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 -1> | 233.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 326.5 |
GaAs (mp-2534) | <1 1 1> | <1 1 -1> | 290.1 |
AlN (mp-661) | <0 0 1> | <1 -1 1> | 296.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 141.7 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 1> | 296.8 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 272.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 355.0 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 217.7 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 148.4 |
GaN (mp-804) | <1 1 0> | <1 -1 -1> | 317.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 177.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 217.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 310.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 211.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 189.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 126.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 -1> | 217.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 318.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 -1> | 317.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 -1 0> | 272.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 326.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 213.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 221.8 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 211.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 326.5 |
ZnSe (mp-1190) | <1 1 1> | <1 1 -1> | 290.1 |
InAs (mp-20305) | <1 1 1> | <1 -1 -1> | 317.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 -1> | 233.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 163.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 355.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 211.3 |
CdS (mp-672) | <1 0 1> | <0 1 -1> | 292.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 266.2 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 272.1 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 197.9 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 253.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 211.3 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 163.3 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 283.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 283.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 108.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 169.0 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 206.6 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 320.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 266.2 |
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 |
---|---|---|---|
LiVF6 (mp-765122) | 0.6725 | 0.021 | 3 |
TeHO3 (mp-625913) | 0.5795 | 0.033 | 3 |
TeHO3 (mp-625856) | 0.6214 | 0.043 | 3 |
TeHO3 (mp-625657) | 0.6406 | 0.027 | 3 |
Ni(WO4)2 (mvc-700) | 0.6608 | 0.242 | 3 |
LiV3OF11 (mp-853171) | 0.5553 | 0.045 | 4 |
Ba2Nb2TeO10 (mp-557108) | 0.7048 | 0.000 | 4 |
AsS7IF6 (mp-637112) | 0.7395 | 0.000 | 4 |
SrLiAlF6 (mp-555591) | 0.5135 | 0.026 | 4 |
VZnSF5 (mvc-3340) | 0.6106 | 0.180 | 4 |
Ge5F12 (mp-27342) | 0.7451 | 0.000 | 2 |
V2F7 (mp-765242) | 0.6531 | 0.089 | 2 |
MnTlH2OF4 (mp-743564) | 0.6909 | 0.000 | 5 |
RbMnH2OF4 (mp-634767) | 0.6635 | 0.180 | 5 |
LiAsH2OF6 (mp-697263) | 0.7020 | 0.001 | 5 |
KMnH2OF4 (mp-541666) | 0.6820 | 0.525 | 5 |
CuSiH8(O2F3)2 (mp-703531) | 0.6541 | 0.004 | 5 |
NbSe2SN2ClF6 (mp-560589) | 0.7262 | 0.061 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Zn Cr_pv S F |
Final Energy/Atom-4.8358 eV |
Corrected Energy-82.7261 eV
-82.7261 eV = -77.3732 eV (uncorrected energy) - 4.0260 eV (MP Advanced Correction) - 1.3269 eV (MP Anion Correction)
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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)