Final Magnetic Moment0.001 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-1.639 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density1.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgCO3 + H2O |
Band Gap4.804 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 1 0> | 271.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 90.4 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 242.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 106.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 121.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 168.0 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 102.0 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 204.0 |
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 204.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 265.3 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 204.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 280.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 224.0 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 204.0 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 112.0 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 271.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 280.1 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 280.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 336.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 224.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 224.0 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 265.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 102.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 102.0 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 280.1 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 280.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 97.1 |
BN (mp-984) | <1 0 1> | <1 0 1> | 121.3 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 102.0 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 224.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 280.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 97.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 336.1 |
Ga2O3 (mp-886) | <0 1 0> | <0 1 1> | 212.6 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 194.2 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 291.3 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 224.0 |
Si (mp-149) | <1 0 0> | <1 0 1> | 121.3 |
Si (mp-149) | <1 1 0> | <0 0 1> | 168.0 |
Si (mp-149) | <1 1 1> | <1 0 -1> | 102.0 |
Au (mp-81) | <1 1 0> | <0 0 1> | 224.0 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 265.3 |
CdSe (mp-2691) | <1 1 1> | <1 0 -1> | 204.0 |
C (mp-48) | <1 0 0> | <1 0 0> | 97.1 |
C (mp-48) | <1 1 0> | <1 0 0> | 97.1 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 336.1 |
WSe2 (mp-1821) | <1 1 1> | <1 1 0> | 265.3 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 291.3 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 291.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 280.1 |
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 |
---|---|---|---|
NiP(H4O3)3 (mp-850505) | 0.4343 | 0.109 | 4 |
CuH16(IO8)2 (mp-707285) | 0.6022 | 0.031 | 4 |
AlH18(NO6)3 (mp-707784) | 0.4996 | 0.002 | 4 |
Mn3H24(O3F2)4 (mp-743588) | 0.5904 | 0.005 | 4 |
MgH12SeO10 (mp-757290) | 0.6186 | 0.012 | 4 |
Cs2MgH8(CO5)2 (mp-733936) | 0.5664 | 0.000 | 5 |
Li2CoH8(CO5)2 (mp-770604) | 0.6401 | 0.088 | 5 |
Na2CuH6C2O9 (mp-24228) | 0.6336 | 0.019 | 5 |
V2Cu3H24(OF)12 (mp-541115) | 0.5221 | 0.021 | 5 |
Mn2Cu3H24(OF)12 (mp-541670) | 0.5984 | 0.000 | 5 |
SrMgUH24C3O23 (mp-707710) | 0.6919 | 0.017 | 6 |
K2FePH5(CO5)2 (mp-604118) | 0.7031 | 0.124 | 6 |
ZnHg2H14C4N6O13 (mp-540575) | 0.6898 | 0.312 | 6 |
NiH24C2S2(N3O7)2 (mp-744811) | 0.7074 | 0.045 | 6 |
CaMgUH24C3O23 (mp-720999) | 0.7142 | 0.023 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv H C O |
Final Energy/Atom-5.4986 eV |
Corrected Energy-462.3616 eV
-462.3616 eV = -439.8883 eV (uncorrected energy) - 22.4733 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)