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-1.308 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density5.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrHgO4 |
Band Gap1.973 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 Classificationtrivial*
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SubclassificationLCEBR†
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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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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 1 0> | <1 0 0> | 242.0 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 242.0 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 262.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 161.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 205.0 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 205.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 99.3 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 328.6 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 131.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 347.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 273.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 80.7 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 274.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 172.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 258.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 248.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 242.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 198.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 49.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 80.7 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 115.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 149.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 99.3 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 344.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 161.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 99.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 80.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 198.7 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 262.9 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 129.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 258.3 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 344.4 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 344.4 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 197.2 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 197.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 347.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 273.4 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 298.0 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 242.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 273.4 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 273.4 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 197.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 273.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 68.3 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 262.9 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 273.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 205.0 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 198.7 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 198.7 |
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 |
---|---|---|---|
Li2Cr2O7 (mp-772318) | 0.5655 | 0.047 | 3 |
Na2Cr2O7 (mp-743627) | 0.5106 | 0.005 | 3 |
CrAgO4 (mp-850137) | 0.3348 | 0.030 | 3 |
MnAgO4 (mp-609092) | 0.5825 | 0.168 | 3 |
Li2Cr2O7 (mp-771091) | 0.5546 | 0.062 | 3 |
NaTm(SO4)2 (mp-7719) | 0.6360 | 0.001 | 4 |
UP3H7O8 (mp-703376) | 0.5832 | 0.085 | 4 |
KSbMoO5 (mp-566448) | 0.6342 | 0.000 | 4 |
Eu2Ge(BO4)2 (mp-1019739) | 0.6219 | 0.603 | 4 |
CeP2(HO4)2 (mp-722790) | 0.6549 | 0.931 | 4 |
Ce4Si4N7ClO3 (mp-677082) | 0.7341 | 0.009 | 5 |
K2Zn3P4(HO3)4 (mp-707310) | 0.6977 | 0.010 | 5 |
CsUGa(PO5)2 (mp-559852) | 0.6840 | 0.000 | 5 |
SrZnP2WO8 (mvc-3145) | 0.6318 | 0.279 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv Hg O |
Final Energy/Atom-5.4620 eV |
Corrected Energy-150.0755 eV
Uncorrected energy = -131.0875 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.999 eV/atom x 4.0 atoms) = -7.9960 eV
Corrected energy = -150.0755 eV
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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)