material

NbFeO4

ID:

mp-774156

DOI:

10.17188/1302393


Material Details

Final Magnetic Moment
5.000 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
-2.530 eV

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

Energy Above Hull / Atom
0.036 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
4.52 g/cm3

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

Decomposes To
Fe2O3 + Nb2O5
Band Gap
1.087 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
I4m2 [119]
Hall
I 4 2
Point Group
42m
Crystal System
tetragonal

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]
CsI (mp-614603) <1 0 0> <0 0 1> 0.000 61.8
CdSe (mp-2691) <1 0 0> <0 0 1> 0.000 77.2
Au (mp-81) <1 0 0> <0 0 1> 0.001 139.0
GaSb (mp-1156) <1 0 0> <0 0 1> 0.002 77.2
SiC (mp-11714) <1 0 1> <1 1 1> 0.003 291.4
GaN (mp-804) <0 0 1> <0 0 1> 0.004 169.9
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.010 30.9
Ag (mp-124) <1 0 0> <0 0 1> 0.014 139.0
PbSe (mp-2201) <1 0 0> <0 0 1> 0.014 77.2
Ni (mp-23) <1 0 0> <0 0 1> 0.015 61.8
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.020 291.4
Ag (mp-124) <1 1 1> <1 0 0> 0.037 119.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.039 77.2
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.039 224.8
BN (mp-984) <1 1 1> <1 0 1> 0.043 170.5
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.048 278.1
BN (mp-984) <1 0 1> <0 0 1> 0.057 200.8
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.058 61.8
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.068 231.7
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.073 139.0
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.079 77.2
SiC (mp-8062) <1 1 1> <1 1 1> 0.085 233.1
Au (mp-81) <1 1 1> <1 0 0> 0.090 119.2
InAs (mp-20305) <1 0 0> <0 0 1> 0.098 77.2
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.099 61.8
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.125 278.1
GaN (mp-804) <1 0 0> <0 0 1> 0.126 169.9
WS2 (mp-224) <1 1 0> <1 1 1> 0.128 233.1
Mg (mp-153) <1 1 1> <1 0 1> 0.128 298.4
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.131 224.8
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.135 185.4
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.138 198.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.138 200.8
ZnO (mp-2133) <1 1 1> <1 1 0> 0.139 224.8
MoS2 (mp-1434) <1 1 0> <1 1 1> 0.141 116.5
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.144 278.1
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.147 30.9
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.149 298.4
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.153 293.5
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.177 56.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.177 169.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.178 169.9
GaN (mp-804) <1 1 0> <0 0 1> 0.184 355.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.185 324.4
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.196 198.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.198 158.9
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.198 213.1
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.202 30.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.203 56.2
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.206 278.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
320 112 121 0 -0 0
112 320 121 0 -0 0
121 121 175 0 -0 0
0 0 0 31 0 -0
-0 -0 -0 0 31 0
0 0 0 -0 0 45
Compliance Tensor Sij (10-12Pa-1)
4.3 -0.5 -2.6 0 0 0
-0.5 4.3 -2.6 0 0 0
-2.6 -2.6 9.3 0 0 0
0 0 0 31.8 0 0
0 0 0 0 31.8 0
0 0 0 0 0 22
Shear Modulus GV
52 GPa
Bulk Modulus KV
169 GPa
Shear Modulus GR
43 GPa
Bulk Modulus KR
155 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
162 GPa
Elastic Anisotropy
1.24
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
28
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Nb_pv Fe_pv O
Final Energy/Atom
-7.9931 eV
Corrected Energy
-53.5005 eV
-53.5005 eV = -47.9583 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction) - 2.7330 eV (MP Advanced 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)