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-0.912 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.593 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. |
Density1.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnCO3 + H2O + CO2 + C |
Band Gap2.773 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 MauguinP3 [147] |
Hall-P 3 |
Point Group3 |
Crystal Systemtrigonal |
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] |
---|---|---|---|
KCl (mp-23193) | <1 1 0> | <0 0 1> | 299.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 74.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 74.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 224.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 224.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 299.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 74.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 224.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 224.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 224.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 299.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 262.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 299.5 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 131.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 224.6 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 299.5 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 74.9 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 131.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 224.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 131.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 74.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 299.5 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 149.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 224.6 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 299.5 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 262.1 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 224.6 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 74.9 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 74.9 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 262.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 299.5 |
Au (mp-81) | <1 0 0> | <1 0 0> | 262.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 299.5 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 149.8 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 224.6 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 131.1 |
MgF2 (mp-1249) | <1 1 1> | <1 0 1> | 150.9 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 299.5 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 299.5 |
C (mp-48) | <1 0 1> | <0 0 1> | 299.5 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 299.5 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 224.6 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 149.8 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 131.1 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 224.6 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 299.5 |
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 |
---|---|---|---|
Fe4H14O13 (mp-626827) | 0.6185 | 0.123 | 3 |
Fe2(CO)9 (mp-643081) | 0.5835 | 0.654 | 3 |
InHO2 (mp-504535) | 0.6075 | 0.003 | 3 |
TmHO2 (mp-768422) | 0.6272 | 0.010 | 3 |
ReNF6 (mp-28012) | 0.5952 | 0.222 | 3 |
Fe2C9(O4F)2 (mp-704688) | 0.6068 | 0.708 | 4 |
Fe2C9O7F4 (mp-629080) | 0.5999 | 0.754 | 4 |
KC2IN2 (mp-567299) | 0.5866 | 0.473 | 4 |
OsC4(ClO2)2 (mp-555997) | 0.5820 | 0.099 | 4 |
OsC4(ClO2)2 (mp-638236) | 0.5559 | 0.060 | 4 |
TaF5 (mp-561197) | 0.6171 | 0.000 | 2 |
MoF5 (mp-555649) | 0.5774 | 0.078 | 2 |
UO5 (mp-1072461) | 0.6881 | 0.580 | 2 |
NbF5 (mp-18687) | 0.6048 | 0.000 | 2 |
MoF5 (mp-608126) | 0.5738 | 0.078 | 2 |
Rb2FeC5N6O (mp-622613) | 0.4929 | 0.501 | 5 |
PWC5Br3O5 (mp-683598) | 0.6142 | 0.551 | 5 |
Rb2PtC4(BrN2)2 (mp-571526) | 0.5802 | 0.219 | 5 |
K3ReC4(N2O)2 (mp-540813) | 0.6173 | 0.105 | 5 |
Tl2FeC5N6O (mp-654305) | 0.4918 | 0.465 | 5 |
K3WC4N4OF (mp-651173) | 0.6467 | 0.255 | 6 |
Tl2HPtC5N5O (mp-601902) | 0.6525 | 0.248 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv H C O |
Final Energy/Atom-7.0655 eV |
Corrected Energy-544.6377 eV
-544.6377 eV = -508.7176 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 13.4468 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)