material

MgMnO3
ID:

mp-770618
DOI:

10.17188/1299932

Material Details

Final Magnetic Moment
3.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-2.384 eV

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

Energy Above Hull / Atom
0.000 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
4.18 g/cm3

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

Decomposes To
Stable
Band Gap
1.919 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]
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.000 21.8
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.000 283.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.001 283.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.002 65.5
BN (mp-984) <0 0 1> <0 0 1> 0.003 21.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.005 196.4
AlN (mp-661) <0 0 1> <0 0 1> 0.008 261.9
MgO (mp-1265) <1 1 1> <0 0 1> 0.012 283.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.025 283.7
BN (mp-984) <1 0 1> <0 0 1> 0.027 240.0
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.028 261.9
C (mp-48) <0 0 1> <0 0 1> 0.029 196.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.032 196.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.034 261.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.035 87.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.046 152.7
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.046 196.4
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.057 152.7
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.060 87.3
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.060 139.5
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.060 241.6
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.076 120.8
InAs (mp-20305) <1 1 1> <0 0 1> 0.078 65.5
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.084 69.7
SiC (mp-11714) <1 0 0> <1 0 0> 0.088 279.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.094 65.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.096 87.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.110 21.8
C (mp-66) <1 1 1> <0 0 1> 0.130 21.8
CdS (mp-672) <0 0 1> <0 0 1> 0.133 196.4
AlN (mp-661) <1 0 0> <1 0 0> 0.140 139.5
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.140 279.0
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.141 139.5
SiC (mp-8062) <1 1 0> <0 0 1> 0.142 109.1
Ni (mp-23) <1 1 0> <1 0 0> 0.143 69.7
AlN (mp-661) <1 0 1> <0 0 1> 0.148 371.0
Al (mp-134) <1 0 0> <1 0 0> 0.152 279.0
GaAs (mp-2534) <1 1 0> <1 0 0> 0.152 139.5
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.158 283.7
Al (mp-134) <1 1 0> <0 0 1> 0.170 349.1
BN (mp-984) <1 0 0> <0 0 1> 0.174 152.7
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.175 305.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.181 279.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.183 152.7
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.183 349.1
Ge (mp-32) <1 1 0> <1 0 0> 0.188 139.5
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.193 196.4
Si (mp-149) <1 1 1> <0 0 1> 0.194 152.7
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.195 292.3
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.214 219.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
298 109 87 9 0 0
109 298 87 -9 -0 0
87 87 252 0 0 0
9 -9 0 79 0 -0
0 -0 0 0 79 9
0 0 0 -0 9 95
Compliance Tensor Sij (10-12Pa-1)
4.1 -1.2 -1 -0.6 0 0
-1.2 4.1 -1 0.6 0 0
-1 -1 4.6 0 0 0
-0.6 0.6 0 12.8 0 0
0 0 0 0 12.8 -1.2
0 0 0 0 -1.2 10.7
Shear Modulus GV
88 GPa
Bulk Modulus KV
157 GPa
Shear Modulus GR
87 GPa
Bulk Modulus KR
155 GPa
Shear Modulus GVRH
87 GPa
Bulk Modulus KVRH
156 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.26

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
6.52 0.00 -0.00
0.00 6.52 -0.00
-0.00 -0.00 4.85
Dielectric Tensor εij (total)
13.53 0.00 -0.00
0.00 13.53 -0.00
-0.00 -0.00 11.40
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
5.97
Polycrystalline dielectric constant εpoly
(total)
12.82
Refractive Index n
2.44
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MgGeO3 (mp-3759) 0.1705 0.064 3
NaMnCl3 (mp-27176) 0.1325 0.007 3
ZnFeO3 (mp-769905) 0.1493 0.393 3
MgCoO3 (mp-761524) 0.1076 0.065 3
MnCoO3 (mp-24844) 0.0871 0.000 3
Mg2TaWO6 (mvc-5863) 0.2252 0.100 4
Mg2VWO6 (mvc-5881) 0.2735 0.018 4
Mg2MoWO6 (mvc-5910) 0.2323 0.031 4
Mg2CrWO6 (mvc-5960) 0.2282 0.047 4
InNi2SbO6 (mp-1078367) 0.2395 0.000 4
Sc2O3 (mp-754455) 0.3843 0.086 2
Mn2O3 (mp-542877) 0.3530 0.007 2
V2C (mp-1094023) 0.3654 0.302 2
Mn2O3 (mp-562091) 0.3678 0.007 2
Cu2O3 (mp-771359) 0.3737 0.000 2
Li4Fe2TeWO12 (mp-768021) 0.3777 0.083 5
Li4Cr2TeWO12 (mp-775566) 0.4850 0.081 5
Li4Mn2TeWO12 (mp-768044) 0.4355 0.054 5
Li4TiMn(WO6)2 (mp-770980) 0.6199 0.031 5
Li4V2CrTeO12 (mp-775632) 0.6122 0.181 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
700 eV
# of K-points
None
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Mg_pv Mn_pv O
Final Energy/Atom
-6.7472 eV
Corrected Energy
-74.9302 eV
Uncorrected energy = -67.4722 eV Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV Corrected energy = -74.9302 eV

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)