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-0.789 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.423 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. |
Density3.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr3AgO8 + Ag3O4 + O2 |
Band Gap1.402 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 |
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 1 1> | <0 0 1> | 256.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 271.9 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 178.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 89.5 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 249.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 223.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 271.9 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 209.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 102.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 153.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 307.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 139.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 108.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 204.8 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 117.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 313.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 256.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 108.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 256.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 227.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 313.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 256.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 139.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 307.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 75.8 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 108.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 134.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 313.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 134.2 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 313.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 102.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 139.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 204.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 313.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 256.0 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 268.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 256.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 268.4 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 134.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 227.5 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 264.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 69.9 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 204.8 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 268.4 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 217.8 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 204.8 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 256.0 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 256.0 |
BN (mp-984) | <0 0 1> | <1 0 1> | 108.9 |
BN (mp-984) | <1 0 0> | <0 1 0> | 134.2 |
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 |
---|---|---|---|
MnPO4 (mp-689981) | 0.6208 | 0.093 | 3 |
CuPO4 (mp-673017) | 0.6211 | 0.123 | 3 |
Li2Cr2O7 (mp-772318) | 0.6152 | 0.047 | 3 |
CaSiO3 (mp-649676) | 0.6016 | 0.350 | 3 |
V2Bi4O11 (mp-690568) | 0.5507 | 0.075 | 3 |
Cs2Si(HO2)2 (mp-995230) | 0.6193 | 0.061 | 4 |
LiSnPO4 (mp-757042) | 0.5867 | 0.062 | 4 |
Tl2CuAsO4 (mp-559727) | 0.6101 | 0.018 | 4 |
KP(HO2)2 (mp-604119) | 0.5853 | 0.057 | 4 |
LiSn4(PO4)3 (mp-765150) | 0.6077 | 0.079 | 4 |
K2LiVPO6 (mp-764301) | 0.6538 | 0.081 | 5 |
LiMnP2HO7 (mp-780584) | 0.6903 | 0.045 | 5 |
LiFePH2O5 (mp-780200) | 0.6961 | 0.076 | 5 |
Li2FeP2HO8 (mp-705456) | 0.7047 | 0.180 | 5 |
Li2SbSO4F3 (mp-769153) | 0.6367 | 0.069 | 5 |
FePH5NO4F (mp-705481) | 0.6991 | 0.658 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv Ag O |
Final Energy/Atom-5.7357 eV |
Corrected Energy-148.0449 eV
-148.0449 eV = -137.6572 eV (uncorrected energy) - 8.0520 eV (MP Advanced Correction) - 2.3357 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)