material

Fe

ID:

mp-136

DOI:

10.17188/1189683


Tags: Iron - HP, epsilon Iron

Material Details

Final Magnetic Moment
-0.000 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
0.097 eV

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

Energy Above Hull / Atom
0.097 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
9.03 g/cm3

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

Decomposes To
Fe
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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 1 1> <0 0 1> 0.001 84.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.001 68.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.001 68.6
C (mp-48) <0 0 1> <0 0 1> 0.003 5.3
Al (mp-134) <1 1 1> <0 0 1> 0.012 84.5
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.013 227.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.018 68.6
C (mp-48) <1 0 0> <1 0 0> 0.024 19.2
C (mp-48) <1 1 0> <1 1 0> 0.024 33.3
Mg (mp-153) <1 0 1> <1 0 1> 0.033 131.5
CdTe (mp-406) <1 1 1> <0 0 1> 0.036 227.1
SiC (mp-8062) <1 1 1> <0 0 1> 0.050 100.3
InSb (mp-20012) <1 1 1> <0 0 1> 0.053 227.1
SiC (mp-7631) <1 0 1> <1 1 1> 0.061 191.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.064 126.7
SiC (mp-7631) <1 1 1> <0 0 1> 0.084 163.7
ZnSe (mp-1190) <1 1 0> <1 1 1> 0.092 139.6
Ni (mp-23) <1 1 1> <0 0 1> 0.094 21.1
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.097 163.2
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.100 269.3
GaAs (mp-2534) <1 1 0> <1 1 1> 0.114 139.6
Cu (mp-30) <1 1 1> <0 0 1> 0.115 68.6
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.115 182.4
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.116 142.4
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.133 79.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.138 100.3
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.146 211.2
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.171 220.8
C (mp-48) <1 1 1> <0 0 1> 0.176 100.3
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.177 249.6
CdS (mp-672) <1 1 0> <1 0 0> 0.178 201.6
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.183 76.7
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.184 110.9
Ge (mp-32) <1 1 0> <1 1 1> 0.187 139.6
TePb (mp-19717) <1 1 1> <0 0 1> 0.203 227.1
Al2O3 (mp-1143) <1 1 1> <1 0 0> 0.204 220.8
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.206 153.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.216 37.0
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.219 110.9
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.238 211.2
PbS (mp-21276) <1 1 1> <0 0 1> 0.254 63.4
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.255 142.4
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.259 153.6
Te2W (mp-22693) <0 1 0> <1 0 0> 0.259 163.2
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.285 258.8
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.293 220.8
C (mp-48) <1 0 1> <1 0 1> 0.303 98.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.304 153.6
MgAl2O4 (mp-3536) <1 1 0> <1 1 1> 0.329 279.1
GaP (mp-2490) <1 0 0> <1 0 0> 0.341 153.6
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hklm)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(0001) 2.89, 0.18 0.18
(2130) 3.19, 0.20 0.30
(1010) 3.26, 0.20 0.04
(2021) 3.35, 0.21 0.15
(1012) 3.45, 0.22 0.22
(2112) 3.53, 0.22 0.11
(2132) 3.61, 0.23 0.00
(1121) 3.67, 0.23 0.00
(2131) 3.67, 0.23 0.00
(1120) 3.69, 0.23 0.00
(2241) 3.71, 0.23 0.00
(1011) 3.94, 0.25 0.00

Average (area-fraction-weighted) surface energy:
     γ = 3.26, 0.20

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
538 170 153 0 0 0
170 538 153 0 0 0
153 153 622 0 0 0
0 0 0 168 0 0
0 0 0 0 168 0
0 0 0 0 0 184
Compliance Tensor Sij (10-12Pa-1)
2.1 -0.6 -0.4 0 0 0
-0.6 2.1 -0.4 0 0 0
-0.4 -0.4 1.8 0 0 0
0 0 0 5.9 0 0
0 0 0 0 5.9 0
0 0 0 0 0 5.4
Shear Modulus GV
186 GPa
Bulk Modulus KV
294 GPa
Shear Modulus GR
183 GPa
Bulk Modulus KR
294 GPa
Shear Modulus GVRH
185 GPa
Bulk Modulus KVRH
294 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
56
U Values
--
Pseudopotentials
VASP PAW: Fe_pv
Final Energy/Atom
-8.3639 eV
Corrected Energy
-16.7279 eV
-16.7279 eV = -16.7279 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53450
  • 631723
  • 631726

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)