Final Magnetic Moment0.991 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-1.600 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.088 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. |
Density2.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoCO3 + H2O + Li2CO3 |
Band Gap3.188 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 258.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 110.7 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 231.0 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 202.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 144.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 299.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 289.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 275.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 110.7 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 278.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 221.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 184.5 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 135.1 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 270.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 147.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 332.0 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 278.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 216.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 299.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 221.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 275.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 144.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 332.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 110.7 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 278.4 |
CdS (mp-672) | <0 0 1> | <1 1 -1> | 289.3 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 312.3 |
LiF (mp-1138) | <1 1 1> | <1 1 -1> | 289.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 289.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 147.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 278.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 110.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 110.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 289.2 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 184.5 |
Ag (mp-124) | <1 0 0> | <1 1 -1> | 192.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 73.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 184.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 278.4 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 92.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 289.2 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 278.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 258.3 |
GaSe (mp-1943) | <1 1 0> | <0 1 1> | 234.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 184.5 |
BN (mp-984) | <1 0 1> | <0 1 0> | 206.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | 289.2 |
BN (mp-984) | <1 1 1> | <0 1 1> | 312.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 -1> | 289.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 221.4 |
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 |
---|---|---|---|
MgH10CO8 (mp-695987) | 0.6401 | 0.017 | 4 |
CuH16(IO8)2 (mp-707285) | 0.6575 | 0.031 | 4 |
MgBHO3 (mp-23748) | 0.6184 | 0.000 | 4 |
Mn3H24(O3F2)4 (mp-743588) | 0.6686 | 0.005 | 4 |
CuH10(CO4)2 (mp-558144) | 0.6595 | 0.103 | 4 |
Na2CoH8(CO5)2 (mp-735556) | 0.5728 | 0.080 | 5 |
Li2CoH8(CO5)2 (mp-770598) | 0.5215 | 0.073 | 5 |
Li2NiH8(CO5)2 (mp-771916) | 0.1934 | 0.080 | 5 |
K2NiH8(CO5)2 (mp-25714) | 0.5475 | 0.022 | 5 |
K2CoH8(CO5)2 (mp-25679) | 0.5526 | 0.030 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co H C O |
Final Energy/Atom-5.7691 eV |
Corrected Energy-283.1744 eV
-283.1744 eV = -265.3806 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 3.7480 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)