material

Mn3FeO8

ID:

mp-773305

DOI:

10.17188/1301764


Material Details

Final Magnetic Moment
13.000 μB

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

Magnetic Ordering
Ferri
Formation Energy / Atom
-1.665 eV

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

Energy Above Hull / Atom
0.086 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
4.05 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
C (mp-48) <0 0 1> <0 0 1> 0.000 205.5
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.001 205.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.005 88.1
BN (mp-984) <1 0 1> <0 0 1> 0.007 322.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.007 88.1
AlN (mp-661) <0 0 1> <0 0 1> 0.011 264.2
C (mp-66) <1 1 1> <0 0 1> 0.012 88.1
BN (mp-984) <0 0 1> <0 0 1> 0.019 88.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.020 264.2
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.024 170.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.026 205.5
GaN (mp-804) <0 0 1> <0 0 1> 0.027 117.4
Si (mp-149) <1 1 1> <0 0 1> 0.029 205.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.031 205.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.031 88.1
C (mp-66) <1 0 0> <0 0 1> 0.033 205.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.036 205.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.044 117.4
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.048 255.1
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.052 234.8
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.059 234.8
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.059 88.1
BN (mp-984) <1 1 1> <1 0 1> 0.063 269.8
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.065 255.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.083 205.5
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.087 170.0
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.092 234.8
Ge (mp-32) <1 1 0> <0 0 1> 0.092 234.8
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.094 117.4
GaAs (mp-2534) <1 1 0> <0 0 1> 0.099 234.8
LiF (mp-1138) <1 1 0> <0 0 1> 0.101 117.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.106 264.2
LiF (mp-1138) <1 1 1> <0 0 1> 0.106 29.4
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.110 234.8
MgO (mp-1265) <1 0 0> <0 0 1> 0.114 322.9
Cu (mp-30) <1 1 0> <0 0 1> 0.123 146.8
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.126 255.1
Mg (mp-153) <0 0 1> <1 0 1> 0.134 269.8
Ag (mp-124) <1 1 0> <1 1 0> 0.136 147.3
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.137 264.2
AlN (mp-661) <1 1 0> <0 0 1> 0.139 322.9
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.139 234.8
Au (mp-81) <1 1 0> <1 1 0> 0.141 147.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.147 322.9
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.149 170.0
PbSe (mp-2201) <1 1 1> <0 0 1> 0.156 205.5
CdS (mp-672) <1 1 0> <0 0 1> 0.157 352.2
Cu (mp-30) <1 0 0> <0 0 1> 0.165 205.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.168 29.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.169 29.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
170 51 37 12 0 0
51 170 37 -12 -0 0
37 37 162 0 -0 0
12 -12 0 44 0 -0
0 -0 -0 0 44 12
0 0 0 -0 12 60
Compliance Tensor Sij (10-12Pa-1)
6.9 -2 -1.1 -2.4 0 0
-2 6.9 -1.1 2.4 0 0
-1.1 -1.1 6.7 0 0 0
-2.4 2.4 0 23.8 0 0
0 0 0 0 23.8 -4.7
0 0 0 0 -4.7 17.7
Shear Modulus GV
55 GPa
Bulk Modulus KV
84 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
83 GPa
Shear Modulus GVRH
53 GPa
Bulk Modulus KVRH
83 GPa
Elastic Anisotropy
0.39
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
10
U Values
Mn: 3.9 eV
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Mn_pv Fe_pv O
Final Energy/Atom
-6.8337 eV
Corrected Energy
-95.3984 eV
-95.3984 eV = -82.0046 eV (uncorrected energy) - 7.7756 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)