material

Mn(CO3)2

ID:

mp-754012


Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
AFM
Formation Energy / Atom
-1.725 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.068 eV

The 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.

Density
2.81 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
MnO2 + CO2
Band Gap
1.254 eV

In 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.

Space Group

Hermann Mauguin
R3 [148]
Hall
-R 3
Point Group
3
Crystal System
trigonal

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SiC (mp-8062) <1 1 1> <0 0 1> 0.000 132.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.001 75.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.001 75.9
Ag (mp-124) <1 1 1> <0 0 1> 0.002 360.7
Au (mp-81) <1 1 1> <0 0 1> 0.002 360.7
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.002 57.0
C (mp-48) <1 0 1> <1 1 0> 0.003 260.2
InSb (mp-20012) <1 1 1> <0 0 1> 0.003 75.9
GaN (mp-804) <0 0 1> <0 0 1> 0.004 170.9
InP (mp-20351) <1 1 1> <0 0 1> 0.004 246.8
AlN (mp-661) <0 0 1> <0 0 1> 0.005 75.9
Cu (mp-30) <1 0 0> <1 1 0> 0.007 130.1
GaAs (mp-2534) <1 1 1> <0 0 1> 0.008 57.0
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.008 260.2
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.008 130.1
Al (mp-134) <1 0 0> <1 1 0> 0.009 130.1
Te2W (mp-22693) <0 1 1> <1 0 1> 0.010 232.4
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.012 260.2
GaAs (mp-2534) <1 0 0> <1 1 0> 0.013 130.1
AlN (mp-661) <1 1 1> <1 1 0> 0.016 260.2
BN (mp-984) <0 0 1> <0 0 1> 0.016 170.9
C (mp-48) <0 0 1> <0 0 1> 0.017 132.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.024 303.7
Ge (mp-32) <1 1 1> <0 0 1> 0.025 57.0
Ge (mp-32) <1 0 0> <1 1 0> 0.025 130.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.025 300.5
InSb (mp-20012) <1 0 0> <1 0 0> 0.028 300.5
LiF (mp-1138) <1 0 0> <0 0 1> 0.028 132.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.029 150.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.030 75.9
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.031 189.8
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.031 130.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.034 246.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.034 150.2
AlN (mp-661) <1 0 1> <0 0 1> 0.039 322.7
TePb (mp-19717) <1 0 0> <1 0 0> 0.039 300.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.043 300.5
MgAl2O4 (mp-3536) <1 0 0> <1 1 0> 0.045 130.1
CdS (mp-672) <1 1 1> <1 1 0> 0.047 260.2
NaCl (mp-22862) <1 1 0> <1 0 0> 0.052 225.3
NaCl (mp-22862) <1 1 1> <0 0 1> 0.054 57.0
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.055 300.5
TePb (mp-19717) <1 1 0> <1 0 0> 0.056 300.5
SiC (mp-11714) <1 0 1> <1 0 0> 0.056 300.5
Te2W (mp-22693) <0 0 1> <0 0 1> 0.057 379.7
WS2 (mp-224) <1 0 0> <1 0 0> 0.060 225.3
TePb (mp-19717) <1 1 1> <0 0 1> 0.068 75.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.084 151.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.088 57.0
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.091 263.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

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.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
V(CO3)2 (mp-762227) 0.2471 0.078 3
V(CO3)2 (mp-763352) 0.3307 0.075 3
Fe(CO3)2 (mp-769642) 0.1208 0.068 3
Co(NO3)2 (mp-542071) 0.4535 0.000 3
Pt(NO3)2 (mp-1079006) 0.3083 0.259 3
LiV2(CO3)4 (mp-763717) 0.3672 0.049 4
SrSn(BO3)2 (mp-8000) 0.6266 0.000 4
LiV2(CO3)4 (mp-763601) 0.6553 0.051 4
Li2V3(CO3)6 (mp-763569) 0.4993 0.051 4
Li2Cr3(CO3)6 (mp-763398) 0.4023 0.050 4
KAlH2CO5 (mp-644285) 0.6816 0.000 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Mn_pv C O
Final Energy/Atom
-7.4373 eV
Corrected Energy
-145.6599 eV
-145.6599 eV = -133.8707 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 3.3617 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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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)