material

Fe
ID:

mp-150
DOI:

10.17188/1190986

Tags: Iron High pressure experimental phase Austenite Iron - gamma, HT Iron - gamma

Material Details

Final Magnetic Moment
2.534 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
0.148 eV

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

Energy Above Hull / Atom
0.148 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
7.66 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 44862 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
ZnO (mp-2133) <1 1 0> <1 1 0> -0.841 150.4
LiGaO2 (mp-5854) <1 1 0> <1 0 0> -0.804 239.2
Te2Mo (mp-602) <0 0 1> <1 0 0> -0.690 66.5
YAlO3 (mp-3792) <1 0 0> <1 1 0> -0.618 319.5
LaAlO3 (mp-2920) <0 0 1> <1 0 0> -0.607 199.4
DyScO3 (mp-31120) <0 1 1> <1 1 0> -0.545 319.5
TeO2 (mp-2125) <0 1 1> <1 0 0> -0.539 305.7
TbScO3 (mp-31119) <1 0 1> <1 0 0> -0.500 279.1
DyScO3 (mp-31120) <1 0 1> <1 0 0> -0.498 279.1
Te2Mo (mp-602) <1 0 1> <1 0 0> -0.491 225.9
GdScO3 (mp-5690) <1 0 1> <1 0 0> -0.468 279.1
CaCO3 (mp-3953) <1 0 0> <1 1 0> -0.337 263.2
MoSe2 (mp-1634) <1 0 1> <1 1 0> -0.329 263.2
Ga2O3 (mp-886) <0 1 0> <1 0 0> -0.309 279.1
CdWO4 (mp-19387) <1 0 1> <1 0 0> -0.308 132.9
YAlO3 (mp-3792) <0 0 1> <1 1 0> -0.294 56.4
CdS (mp-672) <1 0 1> <1 0 0> -0.280 292.4
BN (mp-984) <1 0 1> <1 1 1> -0.243 161.1
ZrO2 (mp-2858) <1 1 -1> <1 1 0> -0.235 225.6
TiO2 (mp-390) <1 0 0> <1 0 0> -0.208 332.3
LiGaO2 (mp-5854) <0 1 0> <1 1 0> -0.204 131.6
Ga2O3 (mp-886) <1 0 1> <1 1 0> -0.187 225.6
LaF3 (mp-905) <1 0 0> <1 0 0> -0.170 53.2
LaAlO3 (mp-2920) <1 0 0> <1 1 0> -0.158 281.9
SiC (mp-8062) <1 0 0> <1 1 1> -0.142 115.1
ZnTe (mp-2176) <1 0 0> <1 1 1> -0.138 115.1
InAs (mp-20305) <1 0 0> <1 1 1> -0.133 115.1
DyScO3 (mp-31120) <1 1 1> <1 0 0> -0.131 212.7
LiAlO2 (mp-3427) <1 0 0> <1 1 0> -0.115 131.6
CdSe (mp-2691) <1 0 0> <1 1 1> -0.113 115.1
ZrO2 (mp-2858) <1 0 0> <1 1 0> -0.110 56.4
TbScO3 (mp-31119) <1 1 1> <1 0 0> -0.109 212.7
GdScO3 (mp-5690) <0 1 0> <1 0 0> -0.108 132.9
GaTe (mp-542812) <1 0 0> <1 1 0> -0.105 225.6
NdGaO3 (mp-3196) <0 1 1> <1 1 0> -0.099 263.2
GaSb (mp-1156) <1 0 0> <1 1 1> -0.091 115.1
MgF2 (mp-1249) <1 1 1> <1 1 0> -0.087 206.8
TeO2 (mp-2125) <0 1 0> <1 1 0> -0.078 206.8
PbSe (mp-2201) <1 0 0> <1 1 1> -0.057 115.1
CdWO4 (mp-19387) <0 0 1> <1 1 1> -0.041 92.1
MgF2 (mp-1249) <1 0 0> <1 0 0> -0.013 172.8
TbScO3 (mp-31119) <0 1 0> <1 0 0> -0.011 132.9
Si (mp-149) <1 0 0> <1 0 0> 0.000 119.6
Si (mp-149) <1 1 0> <1 1 0> 0.000 169.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.000 206.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.000 119.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.000 169.2
Ge (mp-32) <1 0 0> <1 0 0> 0.000 66.5
InP (mp-20351) <1 1 0> <1 1 0> 0.001 150.4
TePb (mp-19717) <1 0 0> <1 0 0> 0.002 172.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
-4 262 262 0 0 0
262 -4 262 0 0 0
262 262 -4 0 0 0
0 0 0 28 0 0
0 0 0 0 28 0
0 0 0 0 0 28
Compliance Tensor Sij (10-12Pa-1)
-1.9 1.9 1.9 0 0 0
1.9 -1.9 1.9 0 0 0
1.9 1.9 -1.9 0 0 0
0 0 0 35.3 0 0
0 0 0 0 35.3 0
0 0 0 0 0 35.3
Shear Modulus GV
-36 GPa
Bulk Modulus KV
173 GPa
Shear Modulus GR
55 GPa
Bulk Modulus KR
173 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
173 GPa
Elastic Anisotropy
-8.29
Poisson's Ratio
0.47

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1125 0.005 3
CrCoPt2 (mp-570863) 0.0492 0.034 3
LiCa6Ge (mp-12609) 0.0000 0.183 3
GaFeNi2 (mp-1065359) 0.0412 0.065 3
GaCo2Ni (mp-1018060) 0.0157 0.075 3
Cr8Ni50Mo15W2 (mp-767372) 0.2155 0.028 4
CrFeCoNi (mp-1012640) 0.3608 0.065 4
CrFeCoNi (mp-1096923) 0.4019 0.193 4
CuPt7 (mp-12608) 0.0000 0.000 2
SbPt7 (mp-1030) 0.0000 0.019 2
Tm3P (mp-971958) 0.0000 0.489 2
LiPt7 (mp-30765) 0.0000 0.000 2
Ca7Ge (mp-10008) 0.0000 0.224 2
W (mp-8641) 0.0000 0.471 1
Pt (mp-126) 0.0000 0.000 1
Pd (mp-2) 0.0000 0.000 1
Co (mp-102) 0.0000 0.016 1
Tm (mp-10660) 0.0000 0.031 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Fe_pv
Final Energy/Atom
-8.3217 eV
Corrected Energy
-8.3217 eV
-8.3217 eV = -8.3217 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 185753
  • 53803
  • 185723
  • 185736
  • 186833
  • 185756
  • 185724
  • 185733
  • 185737
  • 185727
  • 185732
  • 185749
  • 185746
  • 185738
  • 185750
  • 185726
  • 53449
  • 185742
  • 185734
  • 631730
  • 185757
  • 185743
  • 631733
  • 185722
  • 185735
  • 185725
  • 185720
  • 44862
  • 185758
  • 41506
  • 185755
  • 185747
  • 185731
  • 185729
  • 185752
  • 185744
  • 185741
  • 185748
  • 185721
  • 185751
  • 185728
  • 185739
  • 185745
  • 185754
  • 185730
  • 185740
Submitted by
User remarks:
  • High pressure experimental phase
  • Iron

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)