material

MgMn2O4

ID:

mvc-6921

DOI:

10.17188/1322381


Material Details

Final Magnetic Moment
4.002 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
-2.275 eV

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

Energy Above Hull / Atom
0.071 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
4.58 g/cm3

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

Decomposes To
MgMn2O4
Band Gap
0.949 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
Pbcm [57]
Hall
-P 2c 2b
Point Group
mmm
Crystal System
orthorhombic

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MgO (mp-1265) <1 1 0> <0 1 0> 0.006 178.7
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.008 327.7
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.017 318.0
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.020 327.7
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.022 318.0
LiNbO3 (mp-3731) <1 1 1> <0 0 1> 0.024 260.2
GaSe (mp-1943) <1 0 0> <0 0 1> 0.030 202.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.042 318.0
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.049 346.9
BN (mp-984) <1 1 1> <0 0 1> 0.050 202.3
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.053 149.0
ZnO (mp-2133) <1 1 1> <0 0 1> 0.058 346.9
Cu (mp-30) <1 0 0> <0 0 1> 0.058 144.5
InP (mp-20351) <1 0 0> <0 1 0> 0.059 178.7
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.063 231.3
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.065 260.2
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.067 299.0
AlN (mp-661) <0 0 1> <0 1 0> 0.068 268.1
Ni (mp-23) <1 0 0> <0 1 0> 0.068 149.0
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.070 238.3
LiF (mp-1138) <1 1 1> <1 0 0> 0.070 286.2
PbS (mp-21276) <1 0 0> <0 1 0> 0.071 178.7
ZrO2 (mp-2858) <1 0 -1> <0 1 1> 0.074 290.6
LiTaO3 (mp-3666) <1 1 0> <0 1 1> 0.075 124.5
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.080 346.9
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.083 318.0
SiC (mp-7631) <0 0 1> <0 1 0> 0.084 268.1
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.088 318.0
ZnO (mp-2133) <0 0 1> <0 1 0> 0.088 149.0
BN (mp-984) <0 0 1> <0 1 0> 0.102 238.3
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.110 260.2
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.112 318.0
TiO2 (mp-390) <1 0 1> <1 0 1> 0.113 199.4
CdS (mp-672) <1 0 0> <0 1 1> 0.114 290.6
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.115 318.0
LiTaO3 (mp-3666) <1 0 0> <0 1 1> 0.115 290.6
WS2 (mp-224) <1 1 1> <0 0 1> 0.119 318.0
ZrO2 (mp-2858) <1 1 1> <0 1 1> 0.122 207.5
TiO2 (mp-390) <0 0 1> <0 1 0> 0.126 357.5
Fe2O3 (mp-24972) <1 1 0> <0 1 1> 0.127 124.5
GaN (mp-804) <0 0 1> <0 0 1> 0.127 318.0
Al (mp-134) <1 1 1> <1 0 0> 0.128 286.2
Mg (mp-153) <1 0 0> <1 0 1> 0.134 99.7
SiC (mp-7631) <1 0 0> <0 1 0> 0.136 238.3
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.136 318.0
AlN (mp-661) <1 1 0> <0 1 0> 0.138 268.1
GaN (mp-804) <1 0 0> <1 0 1> 0.138 99.7
C (mp-48) <0 0 1> <0 0 1> 0.142 202.3
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.144 327.7
WS2 (mp-224) <1 1 0> <0 0 1> 0.150 318.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
310 105 59 0 0 0
105 274 50 0 0 0
59 50 256 0 0 0
0 0 0 9 0 0
0 0 0 0 13 0
0 0 0 0 0 94
Compliance Tensor Sij (10-12Pa-1)
3.8 -1.3 -0.6 0 0 0
-1.3 4.3 -0.5 0 0 0
-0.6 -0.5 4.2 0 0 0
0 0 0 116.3 0 0
0 0 0 0 78.5 0
0 0 0 0 0 10.6
Shear Modulus GV
65 GPa
Bulk Modulus KV
141 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
138 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
139 GPa
Elastic Anisotropy
9.61
Poisson's Ratio
0.36

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaMn2O4 (mp-18844) 0.4657 0.000 3
Ca(BiO2)2 (mvc-6520) 0.4549 0.109 3
Mn2ZnO4 (mvc-6503) 0.1493 0.127 3
Mg(NiO2)2 (mvc-6963) 0.1551 0.169 3
Ca(AgO2)2 (mvc-6084) 0.4591 0.148 3
HoMgMn2O6 (mvc-10195) 0.6836 0.089 4
HoZn(CoO3)2 (mvc-10230) 0.6838 0.124 4
HoMg(NiO3)2 (mvc-10217) 0.6771 0.080 4
HoMg(CoO3)2 (mvc-10209) 0.6842 0.140 4
HoZn(NiO3)2 (mvc-10247) 0.6821 0.116 4
Mn3O4 (mp-25696) 0.1734 0.053 2
Fe3O4 (mp-715275) 0.6129 0.748 2
Al2O3 (mp-642363) 0.6076 0.280 2
Cr3C2 (mp-570112) 0.5682 0.030 2
Mn3O4 (mp-715570) 0.2002 0.053 2
CaDyMnSnO6 (mp-706325) 0.7257 0.211 5
La7SmMn3(FeO4)5 (mp-1076455) 0.7297 0.126 5
La7SmMn4(FeO5)4 (mp-1076172) 0.7148 0.134 5
La7SmMn2(Fe3O10)2 (mp-1076418) 0.7204 0.117 5
La7SmMnFe7O20 (mp-1099902) 0.7010 0.108 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
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Mg_pv Mn_pv O
Final Energy/Atom
-7.0750 eV
Corrected Energy
-222.7829 eV
-222.7829 eV = -198.0994 eV (uncorrected energy) - 13.4468 eV (MP Advanced Correction) - 11.2366 eV (MP Anion 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)