material

Mn2FeO4

ID:

mp-38856

DOI:

10.17188/1207574


Material Details

Final Magnetic Moment
-28.000 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-2.015 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
4.62 g/cm3

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

Decomposes To
Stable
Band Gap
0.019 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
Imma [74]
Hall
-I 2b 2
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
AlN (mp-661) <0 0 1> <0 0 1> 269.9
AlN (mp-661) <1 0 1> <0 0 1> 347.0
CeO2 (mp-20194) <1 0 0> <0 0 1> 154.2
GaAs (mp-2534) <1 0 0> <1 1 0> 296.2
BaF2 (mp-1029) <1 0 0> <0 0 1> 38.6
GaN (mp-804) <0 0 1> <1 1 0> 296.2
AlN (mp-661) <1 0 0> <0 1 0> 156.0
AlN (mp-661) <1 1 0> <0 1 1> 323.7
AlN (mp-661) <1 1 1> <0 1 1> 258.9
CeO2 (mp-20194) <1 1 0> <0 1 1> 323.7
SiO2 (mp-6930) <0 0 1> <1 1 0> 222.2
KCl (mp-23193) <1 0 0> <1 0 0> 158.2
BaF2 (mp-1029) <1 1 0> <1 1 1> 167.0
GaN (mp-804) <1 0 0> <0 0 1> 192.8
GaN (mp-804) <1 1 0> <1 1 0> 148.1
GaN (mp-804) <1 1 1> <0 0 1> 154.2
InAs (mp-20305) <1 1 0> <1 1 1> 167.0
SiO2 (mp-6930) <1 1 0> <1 1 0> 148.1
SiO2 (mp-6930) <1 1 1> <0 0 1> 269.9
KCl (mp-23193) <1 1 0> <0 0 1> 115.7
KTaO3 (mp-3614) <1 1 0> <0 1 0> 208.0
KTaO3 (mp-3614) <1 1 1> <1 0 0> 316.3
CdS (mp-672) <1 0 0> <0 1 1> 258.9
LiF (mp-1138) <1 0 0> <0 0 1> 154.2
LiF (mp-1138) <1 1 0> <0 1 0> 208.0
DyScO3 (mp-31120) <0 0 1> <0 0 1> 347.0
DyScO3 (mp-31120) <1 1 0> <0 0 1> 308.5
InAs (mp-20305) <1 0 0> <0 0 1> 38.6
ZnSe (mp-1190) <1 0 0> <1 1 0> 296.2
Te2W (mp-22693) <0 0 1> <0 1 1> 64.7
Te2W (mp-22693) <0 1 0> <0 1 1> 323.7
YVO4 (mp-19133) <1 0 0> <0 0 1> 231.4
YVO4 (mp-19133) <1 1 0> <1 0 1> 65.3
CdS (mp-672) <1 0 1> <0 1 0> 260.0
LiF (mp-1138) <1 1 1> <1 0 0> 316.3
Te2W (mp-22693) <0 1 1> <1 1 0> 296.2
Te2W (mp-22693) <1 0 0> <0 0 1> 192.8
Te2W (mp-22693) <1 0 1> <0 0 1> 192.8
Te2Mo (mp-602) <0 0 1> <1 0 1> 65.3
Te2Mo (mp-602) <1 0 1> <0 1 1> 323.7
Ag (mp-124) <1 0 0> <0 0 1> 154.2
YVO4 (mp-19133) <0 0 1> <0 1 1> 323.7
TePb (mp-19717) <1 0 0> <0 0 1> 347.0
BN (mp-984) <1 1 1> <0 0 1> 269.9
Te2Mo (mp-602) <1 0 0> <0 1 1> 323.7
Te2Mo (mp-602) <1 1 0> <0 0 1> 192.8
Te2Mo (mp-602) <1 1 1> <0 0 1> 192.8
Bi2Se3 (mp-541837) <1 0 0> <0 1 0> 260.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 308.5
MoS2 (mp-1434) <1 0 1> <1 0 0> 263.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
226 132 92 0 0 0
132 195 121 0 0 0
92 121 230 0 0 0
0 0 0 59 0 0
0 0 0 0 -7 0
0 0 0 0 0 77
Compliance Tensor Sij (10-12Pa-1)
7.4 -4.7 -0.5 0 0 0
-4.7 10.6 -3.7 0 0 0
-0.5 -3.7 6.5 0 0 0
0 0 0 17 0 0
0 0 0 0 -147.5 0
0 0 0 0 0 13
Shear Modulus GV
46 GPa
Bulk Modulus KV
149 GPa
Shear Modulus GR
-68 GPa
Bulk Modulus KR
149 GPa
Shear Modulus GVRH
-11 GPa
Bulk Modulus KVRH
149 GPa
Elastic Anisotropy
-8.38
Poisson's Ratio
0.54

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiTiMnO4 (mp-853187) 0.0703 0.032 4
Li2Fe3TeO8 (mp-763329) 0.2497 0.039 4
LiMn2Fe3O8 (mp-770029) 0.2373 0.038 4
LiNiSbO4 (mp-771861) 0.2484 0.000 4
LiTiNiO4 (mp-773607) 0.0610 0.045 4
Sn3N4 (mp-16031) 0.4070 0.000 2
In3S4 (mp-556597) 0.3967 0.048 2
Ge3N4 (mp-476) 0.4253 0.109 2
Co3O4 (mp-18748) 0.3429 0.000 2
Ni3S4 (mp-1050) 0.4163 0.000 2
Cd2SnO4 (mp-675857) 0.2631 0.001 3
Mg2SiO4 (mp-673808) 0.2560 0.154 3
Al(CoO2)2 (mp-761552) 0.2517 0.048 3
Fe(CoO2)2 (mp-767034) 0.1681 0.030 3
Mn3Fe3O8 (mp-767090) 0.1361 0.269 3
Li4Mn2Fe3Cu3O16 (mp-775455) 0.3656 0.063 5
Li4Mn2Fe3Co3O16 (mp-761441) 0.3724 0.081 5
Li4Mn2Cr3Co3O16 (mp-763115) 0.3653 0.065 5
Li4Fe3Co2Ni3O16 (mp-766922) 0.3793 0.078 5
Li4Mn2Cr3Fe3O16 (mp-767201) 0.3229 0.067 5
Li3MnFeCo(PO4)3 (mp-764707) 0.6081 0.017 6
Li3MnFeCo(PO4)3 (mp-764867) 0.5948 0.015 6
Li3MnFeCo(PO4)3 (mp-764804) 0.5968 0.012 6
Li3MnFeCo(PO4)3 (mp-764870) 0.6113 0.012 6
Li3MnFeCo(PO4)3 (mp-764869) 0.6109 0.015 6
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
Fe: 5.3 eV
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Fe_pv Mn_pv O
Final Energy/Atom
-7.3499 eV
Corrected Energy
-120.7058 eV
-120.7058 eV = -102.8980 eV (uncorrected energy) - 12.1894 eV (MP Advanced Correction) - 5.6183 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)