material

Fe

ID:

mp-13

DOI:

10.17188/1189317


Tags: Iron Iron - bcc, FM Iron - delta Iron - alpha Iron - delta, HT Iron tin (1.84/0.16) Iron - HT, delta

Material Details

Final Magnetic Moment
2.332 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
0.000 eV

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

Energy Above Hull / Atom
0.000 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
8.03 g/cm3

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

Decomposes To
Stable
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
Im3m [229]
Hall
-I 4 2 3
Point Group
m3m
Crystal System
cubic

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.002 16.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.002 22.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.002 32.4
NaCl (mp-22862) <1 1 0> <1 1 0> 0.002 45.9
NaCl (mp-22862) <1 1 1> <1 1 1> 0.002 56.2
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.005 73.0
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.005 103.2
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.005 126.4
TePb (mp-19717) <1 1 1> <1 1 1> 0.009 224.8
LaF3 (mp-905) <0 0 1> <1 1 1> 0.013 182.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.019 126.2
Ni (mp-23) <1 1 1> <1 0 0> 0.019 170.3
Al (mp-134) <1 0 0> <1 0 0> 0.022 16.2
Si (mp-149) <1 1 0> <1 1 0> 0.023 126.2
Al (mp-134) <1 1 0> <1 1 0> 0.023 22.9
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.023 105.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.025 182.6
PbSe (mp-2201) <1 1 0> <1 1 0> 0.030 218.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.038 73.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.041 103.2
Cu (mp-30) <1 0 0> <1 0 0> 0.042 64.9
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.042 283.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.044 73.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.051 40.6
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.057 229.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.059 105.5
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.066 45.9
CdS (mp-672) <1 0 0> <1 0 0> 0.081 202.8
Te2W (mp-22693) <1 0 1> <1 0 0> 0.085 202.8
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.087 45.9
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.088 235.2
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.089 283.9
AlN (mp-661) <1 0 0> <1 1 1> 0.092 140.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.093 64.9
SiC (mp-7631) <1 0 0> <1 0 0> 0.093 235.2
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.094 286.8
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.094 126.4
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.096 224.8
Ni (mp-23) <1 1 0> <1 1 0> 0.099 34.4
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.114 275.3
PbS (mp-21276) <1 0 0> <1 0 0> 0.116 73.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.117 16.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.123 103.2
TiO2 (mp-390) <1 0 0> <1 1 0> 0.125 183.5
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.137 182.6
SiC (mp-8062) <1 1 1> <1 1 1> 0.139 98.3
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.142 251.5
InSb (mp-20012) <1 1 0> <1 1 0> 0.144 126.2
ZnO (mp-2133) <1 1 0> <1 1 0> 0.147 91.8
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.154 263.9
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(110) 2.45, 0.15 0.39
(100) 2.50, 0.16 0.14
(320) 2.56, 0.16 0.00
(210) 2.57, 0.16 0.16
(211) 2.61, 0.16 0.19
(311) 2.63, 0.16 0.06
(331) 2.63, 0.16 0.00
(321) 2.63, 0.16 0.00
(221) 2.66, 0.17 0.02
(332) 2.68, 0.17 0.03
(322) 2.68, 0.17 0.00
(111) 2.73, 0.17 0.00
(310) 3.43, 0.21 0.00

Average (area-fraction-weighted) surface energy:
     γ = 2.53, 0.16

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
247 150 150 0 0 0
150 247 150 0 0 0
150 150 247 0 0 0
0 0 0 97 0 0
0 0 0 0 97 0
0 0 0 0 0 97
Compliance Tensor Sij (10-12Pa-1)
7.5 -2.8 -2.8 0 0 0
-2.8 7.5 -2.8 0 0 0
-2.8 -2.8 7.5 0 0 0
0 0 0 10.3 0 0
0 0 0 0 10.3 0
0 0 0 0 0 10.3
Shear Modulus GV
78 GPa
Bulk Modulus KV
182 GPa
Shear Modulus GR
69 GPa
Bulk Modulus KR
182 GPa
Shear Modulus GVRH
74 GPa
Bulk Modulus KVRH
182 GPa
Elastic Anisotropy
0.61
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
44
U Values
--
Pseudopotentials
VASP PAW: Fe_pv
Final Energy/Atom
-8.4610 eV
Corrected Energy
-8.4610 eV
-8.4610 eV = -8.4610 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53804
  • 633751
  • 64795
  • 52258
  • 53802
  • 631724
  • 631728
  • 631729
  • 631734
  • 631736
  • 44863
  • 76747
  • 53451
  • 53452
  • 181715
  • 64998
  • 64999
  • 180969
  • 180970
  • 180971
  • 159352
  • 159353
  • 159354
  • 631722
  • 181758

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)