material

FeNiO3

ID:

mp-770086

DOI:

10.17188/1299477


Material Details

Final Magnetic Moment
4.000 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
-1.267 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
5.33 g/cm3

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

Decomposes To
Ni3O4 + Fe2NiO4 + 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
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]
InAs (mp-20305) <1 1 1> <0 0 1> 0.000 66.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.002 66.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.002 88.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.005 22.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.007 198.4
C (mp-66) <1 1 1> <0 0 1> 0.009 22.0
CdS (mp-672) <0 0 1> <0 0 1> 0.010 198.4
BN (mp-984) <1 0 1> <0 0 1> 0.014 242.5
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.020 240.7
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.021 139.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.026 154.3
AlN (mp-661) <0 0 1> <0 0 1> 0.029 264.6
Si (mp-149) <1 1 1> <0 0 1> 0.030 154.3
BN (mp-984) <1 0 0> <0 0 1> 0.031 154.3
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.031 352.8
Al (mp-134) <1 0 0> <1 0 0> 0.032 278.0
SiC (mp-8062) <1 0 0> <0 0 1> 0.033 154.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.035 198.4
BN (mp-984) <0 0 1> <0 0 1> 0.042 22.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.045 66.1
AlN (mp-661) <1 0 1> <0 0 1> 0.045 374.8
C (mp-66) <1 0 0> <1 0 1> 0.045 218.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.049 278.0
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.051 264.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.065 22.0
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.067 139.0
LiF (mp-1138) <1 1 0> <0 0 1> 0.070 352.8
CdSe (mp-2691) <1 1 1> <0 0 1> 0.073 66.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.074 286.6
GaN (mp-804) <1 0 1> <0 0 1> 0.077 286.6
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.079 120.4
KCl (mp-23193) <1 1 1> <0 0 1> 0.081 286.6
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.096 198.4
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.098 154.3
GaSb (mp-1156) <1 1 1> <0 0 1> 0.103 66.1
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.108 88.2
SiC (mp-11714) <1 0 0> <1 0 0> 0.126 278.0
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.130 374.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.132 66.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.133 66.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.134 286.6
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.134 291.6
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.139 176.4
Mg (mp-153) <1 0 0> <0 0 1> 0.144 352.8
PbSe (mp-2201) <1 1 1> <0 0 1> 0.148 66.1
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.159 286.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.169 286.6
Cu (mp-30) <1 1 0> <1 0 0> 0.178 278.0
C (mp-48) <0 0 1> <0 0 1> 0.180 198.4
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.190 286.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
244 153 109 18 -14 0
153 244 109 -18 14 0
109 109 238 -0 0 0
18 -18 -0 38 0 14
-14 14 0 0 38 18
0 0 0 14 18 46
Compliance Tensor Sij (10-12Pa-1)
9.5 -6.2 -1.5 -7.4 5.8 0
-6.2 9.5 -1.5 7.4 -5.8 0
-1.5 -1.5 5.6 0 0 0
-7.4 7.4 0 37.3 0 -11.6
5.8 -5.8 0 0 37.3 -14.8
0 0 0 -11.6 -14.8 31.4
Shear Modulus GV
48 GPa
Bulk Modulus KV
163 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
162 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
163 GPa
Elastic Anisotropy
2.29
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
38
U Values
Ni: 6.2 eV
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Fe_pv Ni_pv O
Final Energy/Atom
-5.6754 eV
Corrected Energy
-70.7617 eV
-70.7617 eV = -56.7540 eV (uncorrected energy) - 9.7940 eV (MP Advanced Correction) - 4.2137 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)