material

Fe5C2

ID:

mp-2794

DOI:

10.17188/1202094


Tags: Iron carbide (5/2) Iron carbide (5/2) - chi

Material Details

Final Magnetic Moment
16.640 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
0.055 eV

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

Energy Above Hull / Atom
0.055 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
7.79 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
C2/c [15]
Hall
-C 2yc
Point Group
2/m
Crystal System
monoclinic

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]
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.031 308.2
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.035 308.2
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.038 90.0
AlN (mp-661) <1 1 0> <1 0 0> 0.049 134.9
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.057 247.4
AlN (mp-661) <0 0 1> <1 0 0> 0.067 247.4
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.085 308.2
TiO2 (mp-390) <1 0 0> <0 0 1> 0.089 261.5
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.094 238.4
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.103 156.9
GdScO3 (mp-5690) <1 1 1> <1 0 -1> 0.103 216.5
Al (mp-134) <1 1 1> <1 1 0> 0.121 308.2
ZrO2 (mp-2858) <1 0 0> <1 1 -1> 0.124 315.6
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.125 119.2
Ni (mp-23) <1 1 1> <0 1 0> 0.127 172.2
GaN (mp-804) <1 0 0> <1 1 -1> 0.132 236.7
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.137 202.4
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.141 119.2
BN (mp-984) <0 0 1> <1 0 0> 0.144 224.9
Ag (mp-124) <1 0 0> <1 1 0> 0.147 308.2
SiC (mp-11714) <1 0 1> <0 1 0> 0.151 229.5
InP (mp-20351) <1 0 0> <1 0 1> 0.153 178.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.155 308.2
InAs (mp-20305) <1 1 0> <1 0 0> 0.160 269.9
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.167 269.9
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.169 337.3
C (mp-48) <0 0 1> <1 0 -1> 0.170 216.5
Si (mp-149) <1 1 0> <1 0 0> 0.172 337.3
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.175 248.2
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.182 184.9
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.182 134.9
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.183 238.4
PbS (mp-21276) <1 0 0> <1 0 1> 0.184 178.8
C (mp-66) <1 1 0> <1 0 0> 0.184 90.0
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.185 261.5
C (mp-66) <1 0 0> <1 0 0> 0.185 202.4
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.187 269.9
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.190 292.4
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.196 269.9
Ga2O3 (mp-886) <1 0 0> <1 1 -1> 0.199 236.7
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.203 172.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.203 308.2
BaTiO3 (mp-5986) <1 0 0> <0 1 1> 0.210 232.9
NaCl (mp-22862) <1 1 0> <0 1 0> 0.212 229.5
Mg (mp-153) <1 0 1> <0 0 1> 0.218 209.2
KCl (mp-23193) <1 1 1> <0 0 1> 0.218 209.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.226 209.2
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.228 119.2
GaN (mp-804) <1 1 1> <1 1 1> 0.233 248.2
SiC (mp-11714) <1 1 0> <1 0 0> 0.233 269.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
336 195 150 0 -2 0
195 346 157 0 20 0
150 157 418 0 1 0
0 0 0 141 0 1
-2 20 1 0 132 0
0 0 0 1 0 37
Compliance Tensor Sij (10-12Pa-1)
4.7 -2.3 -0.8 0 0.4 0
-2.3 4.6 -0.9 0 -0.7 0
-0.8 -0.9 3 0 0.1 0
0 0 0 7.1 0 -0.2
0.4 -0.7 0.1 0 7.7 0
0 0 0 -0.2 0 27.2
Shear Modulus GV
102 GPa
Bulk Modulus KV
234 GPa
Shear Modulus GR
78 GPa
Bulk Modulus KR
233 GPa
Shear Modulus GVRH
90 GPa
Bulk Modulus KVRH
233 GPa
Elastic Anisotropy
1.50
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: C Fe_pv
Final Energy/Atom
-8.6249 eV
Corrected Energy
-120.7482 eV
-120.7482 eV = -120.7482 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 89328
  • 43194
  • 76829

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)