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 OrderingAFM |
Formation Energy / Atom-1.366 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density3.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo3H2Se3O10 + H2O |
Band Gap1.663 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationSM*
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SubclassificationES†
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Crossing TypePlane
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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) | <1 0 0> | <1 0 0> | 299.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 299.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 299.3 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 213.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 138.9 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 165.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 131.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 196.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 277.7 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 233.8 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 284.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 262.0 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 333.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 299.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 111.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 155.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 222.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 262.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 196.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 233.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 -1> | 165.5 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 333.3 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 165.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 194.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 166.6 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 233.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 194.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 99.8 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 305.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 233.8 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 233.8 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 233.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 361.0 |
LiF (mp-1138) | <1 1 0> | <1 1 -1> | 165.5 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 333.3 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 194.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 333.3 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 249.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 196.5 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 233.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 277.7 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 249.9 |
GaSe (mp-1943) | <1 1 0> | <1 0 -1> | 233.8 |
BN (mp-984) | <1 0 0> | <0 1 0> | 138.9 |
BN (mp-984) | <1 1 0> | <0 1 0> | 305.5 |
BN (mp-984) | <0 0 1> | <0 1 0> | 166.6 |
BN (mp-984) | <1 0 1> | <0 1 0> | 194.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 327.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 222.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 166.6 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiMnF5 (mp-778657) | 0.7223 | 0.066 | 3 |
CoH4SeO5 (mp-767811) | 0.5402 | 0.064 | 4 |
MnH2SO4 (mp-505181) | 0.4244 | 0.063 | 4 |
CoH2SeO4 (mp-761477) | 0.2103 | 0.014 | 4 |
CdH2SeO4 (mp-697264) | 0.4458 | 0.017 | 4 |
ZnH2SeO4 (mp-24591) | 0.2923 | 0.020 | 4 |
Li2VH2OF5 (mp-861531) | 0.5830 | 0.068 | 5 |
Li2CrH8Cl5O4 (mp-770676) | 0.6899 | 0.041 | 5 |
Na2MgH4(SO4)2 (mp-722860) | 0.6091 | 0.029 | 5 |
CuSb2H12(O3F4)2 (mp-553890) | 0.6929 | 0.001 | 5 |
NaZn2H3(SO4)2 (mp-24488) | 0.6557 | 0.070 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co H Se O |
Final Energy/Atom-5.3904 eV |
Corrected Energy-191.2252 eV
-191.2252 eV = -172.4926 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 7.4960 eV (MP Advanced 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)