material

MnFeO4

ID:

mp-761315

DOI:

10.17188/1291811


Material Details

Final Magnetic Moment
13.998 μB

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

Magnetic Ordering
Ferri
Formation Energy / Atom
-1.612 eV

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

Energy Above Hull / Atom
0.079 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
4.74 g/cm3

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

Decomposes To
MnO2 + Fe2O3 + 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
P2/c [13]
Hall
-P 2yc
Point Group
2/m
Crystal System
monoclinic

Band Structure

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

sign indicates spin ↑ ↓

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]
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.013 172.1
GaN (mp-804) <1 1 1> <0 0 1> 0.022 122.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.027 70.8
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.027 283.3
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.031 196.6
Ge (mp-32) <1 1 0> <1 1 0> 0.037 141.6
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.045 250.2
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.051 329.1
SiC (mp-7631) <0 0 1> <0 1 0> 0.056 241.4
SiC (mp-11714) <0 0 1> <0 1 0> 0.059 241.4
ZrO2 (mp-2858) <0 0 1> <0 1 1> 0.060 164.7
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.061 106.2
GaN (mp-804) <1 1 0> <0 0 1> 0.063 147.5
Te2W (mp-22693) <0 1 1> <0 0 1> 0.065 294.9
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.065 122.9
SiC (mp-11714) <1 0 1> <1 1 1> 0.067 130.0
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 0.068 164.7
GaAs (mp-2534) <1 1 0> <1 1 0> 0.069 141.6
Te2Mo (mp-602) <1 1 0> <0 1 0> 0.071 285.3
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.071 172.1
InSb (mp-20012) <1 1 0> <1 0 1> 0.073 186.8
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.075 221.2
CdTe (mp-406) <1 1 0> <1 0 1> 0.075 186.8
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.076 172.1
Ge (mp-32) <1 0 0> <1 0 1> 0.077 298.9
Mg (mp-153) <0 0 1> <0 0 1> 0.078 122.9
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.081 122.9
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.082 186.8
GaP (mp-2490) <1 1 0> <0 0 1> 0.084 172.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.086 122.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.086 122.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.087 172.1
AlN (mp-661) <1 0 1> <0 1 1> 0.087 197.7
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.089 285.3
GaAs (mp-2534) <1 0 0> <1 0 1> 0.089 298.9
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.093 303.3
BN (mp-984) <1 0 0> <0 1 0> 0.094 153.6
Al2O3 (mp-1143) <1 1 0> <0 0 1> 0.095 221.2
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.098 106.2
CdS (mp-672) <1 1 1> <0 1 0> 0.102 263.3
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.103 177.1
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.104 139.0
BN (mp-984) <0 0 1> <0 1 0> 0.106 21.9
WSe2 (mp-1821) <1 1 0> <0 1 1> 0.108 263.6
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.112 263.3
SiC (mp-11714) <1 1 1> <0 0 1> 0.115 221.2
KCl (mp-23193) <1 1 1> <0 1 0> 0.118 285.3
Ga2O3 (mp-886) <1 1 -1> <0 1 0> 0.118 241.4
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.118 27.8
MoSe2 (mp-1634) <1 0 0> <0 1 0> 0.118 153.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
266 83 116 0 18 0
83 235 132 0 5 0
116 132 206 0 -4 0
0 0 0 54 0 -35
18 5 -4 0 71 0
0 0 0 -35 0 71
Compliance Tensor Sij (10-12Pa-1)
5.1 -0.2 -2.8 0 -1.5 0
-0.2 6.7 -4.2 0 -0.7 0
-2.8 -4.2 9.1 0 1.5 0
0 0 0 27.5 0 13.8
-1.5 -0.7 1.5 0 14.7 0
0 0 0 13.8 0 21
Shear Modulus GV
64 GPa
Bulk Modulus KV
152 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
151 GPa
Shear Modulus GVRH
57 GPa
Bulk Modulus KVRH
152 GPa
Elastic Anisotropy
1.46
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiAl(WO4)2 (mvc-634) 0.3673 0.083 4
TaAl(WO4)2 (mvc-640) 0.3630 0.067 4
MnAl(WO4)2 (mvc-648) 0.3602 0.088 4
AlRe(WO4)2 (mvc-735) 0.3560 0.126 4
LiV2OF5 (mp-765917) 0.3497 0.084 4
GeO2 (mp-10913) 0.2193 0.041 2
SiO2 (mp-559741) 0.1791 0.254 2
SiO2 (mp-10948) 0.1784 0.254 2
ZnF2 (mp-7709) 0.2607 0.006 2
CaCl2 (mp-571642) 0.1596 0.001 2
HfCrO4 (mp-781615) 0.2466 0.064 3
Ba2SrI6 (mp-756624) 0.2037 0.021 3
Ba2CaI6 (mp-766340) 0.2288 0.037 3
TaCrO4 (mp-762473) 0.2198 0.073 3
FeCoO4 (mp-761526) 0.2454 0.108 3
LaZnCrFeO6 (mvc-9030) 0.7393 0.141 5
SrLaMnRuO6 (mp-39239) 0.6741 0.000 5
Li4Mn2TeWO12 (mp-768044) 0.6974 0.059 5
Li4Cr2TeWO12 (mp-775566) 0.7018 0.080 5
Li4ZrNb(TeO6)2 (mp-756177) 0.6709 0.058 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
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Mn_pv Fe_pv O
Final Energy/Atom
-6.6354 eV
Corrected Energy
-94.0712 eV
-94.0712 eV = -79.6252 eV (uncorrected energy) - 8.8277 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)