material

Fe3C

ID:

mp-510623

DOI:

10.17188/1263035


Tags: Iron carbide (3/1) Cementite Cohenite Iron carbide Iron carbide (3/1) - theta

Material Details

Final Magnetic Moment
22.389 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
0.051 eV

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

Energy Above Hull / Atom
0.051 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
7.83 g/cm3

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

Decomposes To
Fe + C
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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 1 0> 0.001 227.2
MgO (mp-1265) <1 0 0> <1 1 0> 0.009 90.9
TiO2 (mp-390) <1 1 1> <1 0 1> 0.010 162.9
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.011 305.1
AlN (mp-661) <1 1 0> <1 0 1> 0.011 81.5
InP (mp-20351) <1 1 0> <0 1 1> 0.021 151.1
C (mp-66) <1 1 0> <0 0 1> 0.030 90.4
C (mp-66) <1 0 0> <1 0 0> 0.030 101.7
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.032 242.1
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.032 305.1
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.035 285.2
SiC (mp-11714) <0 0 1> <0 1 0> 0.039 90.8
LiF (mp-1138) <1 1 1> <1 0 0> 0.040 203.4
SiC (mp-7631) <0 0 1> <0 1 0> 0.043 90.8
PbS (mp-21276) <1 0 0> <0 1 0> 0.044 181.6
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.045 242.1
Bi2Se3 (mp-541837) <1 0 1> <1 1 1> 0.048 253.7
SiC (mp-11714) <1 1 0> <1 0 1> 0.053 162.9
KP(HO2)2 (mp-23959) <1 0 0> <1 1 0> 0.059 227.2
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 0.062 242.1
BaTiO3 (mp-5986) <1 0 0> <0 1 1> 0.070 151.1
Al (mp-134) <1 0 0> <0 1 0> 0.083 242.1
LiTaO3 (mp-3666) <0 0 1> <0 1 1> 0.093 302.1
BaTiO3 (mp-5986) <1 1 0> <0 1 1> 0.093 188.8
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.094 325.9
GaSb (mp-1156) <1 1 0> <0 0 1> 0.101 271.1
GaN (mp-804) <1 0 0> <1 0 1> 0.104 203.7
SiC (mp-7631) <1 0 0> <1 0 1> 0.109 325.9
GaN (mp-804) <1 1 0> <0 1 1> 0.110 264.4
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.126 90.4
Ga2O3 (mp-886) <1 1 1> <1 1 1> 0.129 253.7
PbS (mp-21276) <1 1 0> <0 1 1> 0.135 151.1
KCl (mp-23193) <1 0 0> <0 1 0> 0.135 121.1
CaF2 (mp-2741) <1 1 0> <1 1 1> 0.142 304.5
PbSe (mp-2201) <1 1 0> <0 0 1> 0.143 271.1
GaTe (mp-542812) <0 0 1> <1 0 0> 0.152 305.1
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.158 248.5
ZnO (mp-2133) <1 1 1> <0 0 1> 0.158 158.1
DyScO3 (mp-31120) <0 1 0> <0 1 1> 0.165 302.1
AlN (mp-661) <0 0 1> <0 1 0> 0.168 151.3
YAlO3 (mp-3792) <1 0 1> <0 1 0> 0.169 242.1
MgO (mp-1265) <1 1 0> <1 0 1> 0.171 285.2
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.176 325.9
GaN (mp-804) <0 0 1> <1 1 1> 0.180 152.2
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.181 101.7
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.182 332.9
Mg (mp-153) <1 1 0> <0 1 1> 0.184 264.4
SrTiO3 (mp-4651) <1 0 1> <0 1 0> 0.185 272.4
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.188 227.2
SrTiO3 (mp-4651) <1 0 0> <1 1 1> 0.189 304.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
393 153 160 0 0 0
153 347 161 0 0 0
160 161 325 0 0 0
0 0 0 24 0 0
0 0 0 0 133 0
0 0 0 0 0 131
Compliance Tensor Sij (10-12Pa-1)
3.4 -0.9 -1.2 0 0 0
-0.9 4 -1.5 0 0 0
-1.2 -1.5 4.4 0 0 0
0 0 0 41.5 0 0
0 0 0 0 7.5 0
0 0 0 0 0 7.6
Shear Modulus GV
97 GPa
Bulk Modulus KV
224 GPa
Shear Modulus GR
65 GPa
Bulk Modulus KR
223 GPa
Shear Modulus GVRH
81 GPa
Bulk Modulus KVRH
223 GPa
Elastic Anisotropy
2.50
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Fe_pv C
Final Energy/Atom
-8.6009 eV
Corrected Energy
-137.6136 eV
-137.6136 eV = -137.6136 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 77312
  • 43522
  • 167126
  • 38308
  • 160555
  • 109100
  • 167344
  • 64689
  • 99002
  • 99003
  • 99004
  • 99005
  • 99006
  • 99007
  • 99008
  • 99009
  • 99010
  • 99011
  • 99012
  • 99013
  • 99014
  • 99015
  • 99016
  • 99017
  • 99018
  • 99019
  • 99020
  • 163149
  • 163150
  • 99021
  • 99024
  • 16593
  • 99026
  • 99027
  • 99028
  • 99022
  • 99030
  • 99031
  • 99032
  • 99023
  • 617699
  • 617701
  • 99025
  • 617704
  • 168295
  • 43375
  • 36346
  • 653949
  • 99029

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)