Final Magnetic Moment15.000 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-0.999 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density3.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr2AgS4 + Cr2S3 + Ag |
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 MauguinP21/m [11] |
Hall-P 2yb |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <0 0 1> | 210.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 168.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 294.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 294.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 168.3 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 255.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 252.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 294.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 175.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 294.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 126.2 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 273.8 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 226.7 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 259.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 210.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 226.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 252.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 294.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 87.7 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 151.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 210.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 168.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 210.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 263.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 210.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 205.7 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 231.5 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 102.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 294.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 126.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 87.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 294.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 168.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 168.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 336.6 |
BN (mp-984) | <1 0 1> | <0 1 0> | 302.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 87.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 210.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 210.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 126.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 168.3 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 263.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 210.4 |
Al (mp-134) | <1 1 0> | <1 0 1> | 205.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 273.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 336.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 168.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 263.0 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 294.5 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 226.7 |
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 |
---|---|---|---|
Li(CoO2)2 (mp-764935) | 0.5130 | 0.071 | 3 |
Li4Mn3O8 (mp-780711) | 0.5134 | 0.026 | 3 |
Ti8Cu3S16 (mp-676402) | 0.5042 | 0.027 | 3 |
Li3MnF5 (mp-764350) | 0.5025 | 0.050 | 3 |
Li4(CoO2)7 (mp-699137) | 0.4296 | 0.175 | 3 |
Li2TiMn2O6 (mp-764165) | 0.5768 | 0.087 | 4 |
Li2V2FeO6 (mp-767206) | 0.5796 | 0.114 | 4 |
Li2MnOF3 (mp-861556) | 0.5716 | 0.072 | 4 |
Li2CuSbO5 (mp-753557) | 0.5827 | 0.065 | 4 |
Li6Mg(Ni6O13)2 (mp-762905) | 0.5825 | 0.064 | 4 |
Sr4N3 (mp-685023) | 0.6788 | 0.191 | 2 |
Fe3O4 (mp-715275) | 0.6553 | 0.111 | 2 |
Fe3O4 (mp-715614) | 0.6349 | 0.466 | 2 |
Fe3O4 (mp-715438) | 0.6471 | 0.108 | 2 |
Cr3O4 (mp-772696) | 0.6227 | 0.082 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv Ag S |
Final Energy/Atom-6.6334 eV |
Corrected Energy-196.3492 eV
-196.3492 eV = -185.7339 eV (uncorrected energy) - 10.6154 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)