material

MgCoO3
ID:

mp-761524
DOI:

10.17188/1292051

Material Details

Final Magnetic Moment
0.999 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-1.894 eV

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

Energy Above Hull / Atom
0.065 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
4.57 g/cm3

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

Decomposes To
Mg(CoO2)2 + MgO + O2
Band Gap
0.000 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]
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.001 273.2
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.001 268.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.005 84.1
BN (mp-984) <0 0 1> <0 0 1> 0.006 147.1
C (mp-48) <0 0 1> <0 0 1> 0.007 21.0
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.009 273.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.011 84.1
Cu (mp-30) <1 1 1> <0 0 1> 0.013 273.2
GaN (mp-804) <0 0 1> <0 0 1> 0.015 63.0
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.018 268.3
Au (mp-81) <1 1 1> <0 0 1> 0.028 273.2
Al (mp-134) <1 1 1> <0 0 1> 0.039 84.1
Mg (mp-153) <1 0 1> <0 0 1> 0.041 357.2
Mg (mp-153) <1 1 1> <0 0 1> 0.048 210.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.053 63.0
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.057 336.2
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.061 232.4
Ag (mp-124) <1 1 1> <0 0 1> 0.083 273.2
Mg (mp-153) <1 0 0> <1 0 1> 0.086 281.2
TeO2 (mp-2125) <1 0 1> <1 1 0> 0.087 232.4
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.088 268.3
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.108 231.2
Ni (mp-23) <1 1 1> <0 0 1> 0.114 21.0
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.115 210.9
C (mp-48) <1 1 1> <0 0 1> 0.119 273.2
C (mp-48) <1 0 1> <0 0 1> 0.119 315.2
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.122 315.2
InP (mp-20351) <1 1 0> <1 0 0> 0.124 201.2
CdS (mp-672) <1 1 0> <1 0 0> 0.127 201.2
CdS (mp-672) <1 0 0> <1 1 0> 0.128 116.2
CdS (mp-672) <1 1 1> <1 0 1> 0.128 210.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.141 147.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.146 336.2
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.148 315.2
PbSe (mp-2201) <1 1 1> <0 0 1> 0.153 273.2
LiAlO2 (mp-3427) <1 1 0> <1 0 1> 0.154 140.6
LaF3 (mp-905) <1 0 0> <1 0 1> 0.167 210.9
LaF3 (mp-905) <1 1 0> <1 0 1> 0.170 281.2
AlN (mp-661) <1 1 1> <0 0 1> 0.188 315.2
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.192 168.1
PbS (mp-21276) <1 1 0> <1 0 0> 0.195 201.2
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.199 168.1
GaSb (mp-1156) <1 1 1> <0 0 1> 0.202 273.2
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.202 210.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.203 252.2
GaN (mp-804) <1 1 1> <0 0 1> 0.203 210.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.206 268.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.209 336.2
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.209 168.1
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.214 231.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
258 111 89 8 13 0
111 258 89 -8 -13 0
89 89 225 0 0 0
8 -8 0 59 0 -13
13 -13 0 0 59 8
0 0 0 -13 8 74
Compliance Tensor Sij (10-12Pa-1)
5.3 -1.9 -1.3 -1 -1.5 0
-1.9 5.3 -1.3 1 1.5 0
-1.3 -1.3 5.5 0 0 0
-1 1 0 17.7 0 3
-1.5 1.5 0 0 17.7 -1.9
0 0 0 3 -1.9 14.3
Shear Modulus GV
69 GPa
Bulk Modulus KV
147 GPa
Shear Modulus GR
65 GPa
Bulk Modulus KR
145 GPa
Shear Modulus GVRH
67 GPa
Bulk Modulus KVRH
146 GPa
Elastic Anisotropy
0.31
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaSnS3 (mp-866826) 0.1784 0.072 3
NaMnCl3 (mp-27176) 0.1326 0.007 3
MgMnO3 (mp-770618) 0.1076 0.000 3
ZnFeO3 (mp-769905) 0.1566 0.112 3
MnCoO3 (mp-24844) 0.1756 0.000 3
Mg2TaWO6 (mvc-5863) 0.2113 0.100 4
Mg2VWO6 (mvc-5881) 0.2733 0.023 4
Mg2MoWO6 (mvc-5910) 0.2216 0.033 4
Mg2CrWO6 (mvc-5960) 0.2427 0.672 4
InNi2SbO6 (mp-1078367) 0.2545 0.000 4
Al2O3 (mp-776475) 0.3943 0.030 2
Mn2O3 (mp-542877) 0.3492 0.007 2
V2C (mp-1094023) 0.3894 0.302 2
Mn2O3 (mp-562091) 0.3660 0.007 2
Cu2O3 (mp-771359) 0.3680 0.000 2
Li4Fe2TeWO12 (mp-768021) 0.3578 0.083 5
Li4Cr2TeWO12 (mp-775566) 0.4677 0.080 5
Li4Mn2TeWO12 (mp-768044) 0.4204 0.056 5
Li4TiMn(WO6)2 (mp-770980) 0.6009 0.032 5
Li4V2CrTeO12 (mp-775632) 0.5895 0.104 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

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: Mg_pv Co O
Final Energy/Atom
-5.8081 eV
Corrected Energy
-66.0429 eV
-66.0429 eV = -58.0812 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction) - 3.7480 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)