material

MgFeO3

ID:

mp-778717

DOI:

10.17188/1305723


Material Details

Final Magnetic Moment
8.000 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
-2.127 eV

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

Energy Above Hull / Atom
0.064 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
4.06 g/cm3

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

Decomposes To
MgO + Mg(FeO2)2 + O2
Band Gap
0.027 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

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]
SiC (mp-11714) <0 0 1> <0 0 1> 0.000 157.5
GaP (mp-2490) <1 1 1> <0 0 1> 0.000 157.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.000 157.5
Ag (mp-124) <1 1 1> <0 0 1> 0.000 90.0
BN (mp-984) <0 0 1> <0 0 1> 0.001 202.5
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.008 157.5
Au (mp-81) <1 1 1> <0 0 1> 0.012 90.0
PbSe (mp-2201) <1 1 1> <0 0 1> 0.017 67.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.022 67.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.023 67.5
Cu (mp-30) <1 1 1> <0 0 1> 0.027 22.5
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.036 202.5
GaSb (mp-1156) <1 1 1> <0 0 1> 0.037 67.5
Mg (mp-153) <0 0 1> <0 0 1> 0.037 270.0
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.044 284.7
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.049 292.5
SiC (mp-11714) <1 0 0> <1 0 0> 0.052 284.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.054 284.7
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.054 74.6
CdSe (mp-2691) <1 1 1> <0 0 1> 0.058 67.5
Cu (mp-30) <1 0 0> <1 0 1> 0.063 223.9
Fe2O3 (mp-24972) <1 1 1> <1 1 1> 0.068 125.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.068 213.5
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.069 123.3
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.070 71.2
Fe2O3 (mp-24972) <1 1 0> <1 1 0> 0.070 123.3
Ag (mp-124) <1 0 0> <0 0 1> 0.081 360.1
Te2W (mp-22693) <0 1 0> <1 0 0> 0.085 213.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.091 270.0
SiC (mp-11714) <1 1 0> <0 0 1> 0.091 270.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.092 270.0
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.097 337.5
Si (mp-149) <1 1 0> <0 0 1> 0.099 337.5
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.102 67.5
Si (mp-149) <1 1 1> <0 0 1> 0.113 157.5
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.115 142.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.121 157.5
BN (mp-984) <1 1 0> <0 0 1> 0.134 67.5
C (mp-48) <0 0 1> <0 0 1> 0.143 67.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.155 22.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.157 67.5
Au (mp-81) <1 0 0> <0 0 1> 0.161 360.1
ZnO (mp-2133) <1 0 0> <1 0 1> 0.163 298.6
CdS (mp-672) <0 0 1> <0 0 1> 0.166 202.5
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.167 71.2
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.168 292.5
C (mp-66) <1 1 1> <0 0 1> 0.169 22.5
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.171 337.5
AlN (mp-661) <1 0 0> <1 0 0> 0.183 142.3
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.185 223.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
257 123 86 9 18 0
123 257 86 -9 -18 0
86 86 220 -0 0 0
9 -9 -0 53 0 -18
18 -18 0 0 53 9
0 0 0 -18 9 67
Compliance Tensor Sij (10-12Pa-1)
5.8 -2.6 -1.2 -1.5 -2.9 0
-2.6 5.8 -1.2 1.5 2.9 0
-1.2 -1.2 5.5 0 0 0
-1.5 1.5 0 21.4 0 5.8
-2.9 2.9 0 0 21.4 -2.9
0 0 0 5.8 -2.9 16.9
Shear Modulus GV
64 GPa
Bulk Modulus KV
147 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
144 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
146 GPa
Elastic Anisotropy
0.73
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
38
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Mg_pv Fe_pv O
Final Energy/Atom
-6.1308 eV
Corrected Energy
-70.9879 eV
-70.9879 eV = -61.3081 eV (uncorrected energy) - 5.4660 eV (MP Advanced Correction) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
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)