material

Fe2C

ID:

mp-1871

DOI:

10.17188/1193359


Tags: Iron carbide (2/1) - eta Diiron carbide

Material Details

Final Magnetic Moment
6.489 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
0.058 eV

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

Energy Above Hull / Atom
0.058 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
7.21 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
Pnnm [58]
Hall
-P 2 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]
C (mp-48) <0 0 1> <0 0 1> 0.008 84.6
BaTiO3 (mp-5986) <1 1 1> <0 1 1> 0.012 143.8
SiC (mp-11714) <1 0 1> <0 1 1> 0.019 161.8
MoS2 (mp-1434) <1 1 0> <1 0 1> 0.023 117.6
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.024 70.6
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.028 217.6
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.030 66.5
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.031 211.7
WS2 (mp-224) <0 0 1> <1 0 1> 0.033 70.6
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.033 70.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.036 36.3
Cu (mp-30) <1 0 0> <0 0 1> 0.037 157.2
TiO2 (mp-390) <0 0 1> <0 0 1> 0.037 72.5
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.044 94.1
CdTe (mp-406) <1 1 0> <0 1 0> 0.045 186.3
InSb (mp-20012) <1 0 0> <0 1 0> 0.046 133.1
InSb (mp-20012) <1 1 0> <0 1 0> 0.050 186.3
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.051 229.7
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.051 26.6
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.053 72.5
Mg (mp-153) <0 0 1> <1 0 1> 0.054 70.6
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.054 193.4
PbS (mp-21276) <1 1 1> <1 0 1> 0.054 188.2
C (mp-48) <1 1 0> <1 0 0> 0.056 100.9
WS2 (mp-224) <1 0 0> <0 1 1> 0.060 89.9
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.060 81.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.061 96.7
CdTe (mp-406) <1 0 0> <0 1 0> 0.061 133.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.063 48.4
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.067 164.7
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.069 94.1
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.071 141.3
Te2W (mp-22693) <0 1 0> <1 1 0> 0.071 217.6
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.078 141.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.083 120.9
NdGaO3 (mp-3196) <1 0 1> <0 1 0> 0.089 53.2
InP (mp-20351) <1 1 0> <0 1 0> 0.091 199.6
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.095 159.7
AlN (mp-661) <1 0 1> <0 1 0> 0.095 53.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.096 48.4
Te2W (mp-22693) <1 0 0> <0 1 1> 0.096 197.8
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.106 133.1
WSe2 (mp-1821) <1 0 1> <0 1 0> 0.125 306.1
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.143 253.9
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.145 141.2
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.149 201.8
Te2W (mp-22693) <0 0 1> <0 1 1> 0.154 89.9
Al (mp-134) <1 1 0> <0 1 0> 0.156 159.7
Al (mp-134) <1 0 0> <0 0 1> 0.165 48.4
C (mp-66) <1 1 0> <1 1 0> 0.166 72.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
349 187 167 0 0 0
187 285 133 0 0 0
167 133 400 0 0 0
0 0 0 98 0 0
0 0 0 0 108 0
0 0 0 0 0 133
Compliance Tensor Sij (10-12Pa-1)
4.8 -2.6 -1.1 0 0 0
-2.6 5.6 -0.8 0 0 0
-1.1 -0.8 3.2 0 0 0
0 0 0 10.2 0 0
0 0 0 0 9.2 0
0 0 0 0 0 7.5
Shear Modulus GV
104 GPa
Bulk Modulus KV
223 GPa
Shear Modulus GR
98 GPa
Bulk Modulus KR
219 GPa
Shear Modulus GVRH
101 GPa
Bulk Modulus KVRH
221 GPa
Elastic Anisotropy
0.36
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: C Fe_pv
Final Energy/Atom
-8.6579 eV
Corrected Energy
-51.9475 eV
-51.9475 eV = -51.9475 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 162104
  • 87128
  • 76826

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)