material

Fe3C

ID:

mp-13154

DOI:

10.17188/1189421


Tags: Iron carbide (3/1) Bainite (upper)

Material Details

Final Magnetic Moment
12.002 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
0.054 eV

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

Energy Above Hull / Atom
0.054 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
7.33 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
P6322 [182]
Hall
P 6c 2c
Point Group
622
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]
C (mp-48) <1 0 1> <1 1 0> 0.003 139.5
NaCl (mp-22862) <1 0 0> <1 1 1> 0.008 356.7
InP (mp-20351) <1 1 1> <0 0 1> 0.016 244.7
GaN (mp-804) <0 0 1> <0 0 1> 0.017 169.4
BN (mp-984) <1 1 1> <1 1 1> 0.018 237.8
GaN (mp-804) <1 1 0> <1 1 0> 0.020 174.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.026 139.5
NaCl (mp-22862) <1 1 1> <0 0 1> 0.027 56.5
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.031 139.5
GaAs (mp-2534) <1 1 0> <1 1 0> 0.041 139.5
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.045 244.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.046 75.3
SiC (mp-8062) <1 1 1> <0 0 1> 0.054 131.7
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.058 317.1
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.060 110.3
InSb (mp-20012) <1 0 0> <1 0 1> 0.064 220.5
BN (mp-984) <1 1 0> <1 0 0> 0.064 100.7
CdTe (mp-406) <1 0 0> <1 0 1> 0.070 220.5
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.072 100.7
Ag (mp-124) <1 0 0> <1 0 1> 0.073 137.8
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.076 302.1
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.077 139.5
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.077 248.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.081 75.3
Al (mp-134) <1 1 1> <1 1 1> 0.084 198.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.086 169.4
Al (mp-134) <1 0 0> <0 0 1> 0.087 131.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.087 169.4
CdTe (mp-406) <1 1 1> <0 0 1> 0.088 75.3
Ge (mp-32) <1 1 0> <1 1 0> 0.088 139.5
AlN (mp-661) <1 0 1> <1 0 0> 0.089 161.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.096 56.5
TiO2 (mp-390) <1 1 0> <1 1 1> 0.096 158.5
C (mp-48) <1 1 0> <1 0 0> 0.096 100.7
WS2 (mp-224) <1 0 1> <1 1 1> 0.098 277.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.098 94.1
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.102 198.2
LiF (mp-1138) <1 1 0> <0 0 1> 0.103 94.1
InSb (mp-20012) <1 1 1> <0 0 1> 0.109 75.3
ZnO (mp-2133) <0 0 1> <1 1 1> 0.113 198.2
InAs (mp-20305) <1 1 0> <1 0 0> 0.115 161.1
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.116 174.4
Ni (mp-23) <1 1 1> <1 0 1> 0.121 193.0
ZnO (mp-2133) <1 0 1> <1 0 1> 0.122 220.5
Si (mp-149) <1 1 0> <1 0 0> 0.123 342.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.125 302.1
Au (mp-81) <1 0 0> <1 0 1> 0.126 137.8
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.127 161.1
AlN (mp-661) <0 0 1> <0 0 1> 0.129 75.3
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.129 303.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
300 151 138 0 0 0
151 300 138 -0 0 0
138 138 324 0 0 0
0 -0 0 110 0 -0
0 0 0 0 110 0
0 0 0 0 -0 74
Compliance Tensor Sij (10-12Pa-1)
4.9 -1.9 -1.3 0 0 0
-1.9 4.9 -1.3 0 0 0
-1.3 -1.3 4.2 0 0 0
0 0 0 9.1 0 0
0 0 0 0 9.1 0
0 0 0 0 0 13.5
Shear Modulus GV
92 GPa
Bulk Modulus KV
198 GPa
Shear Modulus GR
89 GPa
Bulk Modulus KR
198 GPa
Shear Modulus GVRH
91 GPa
Bulk Modulus KVRH
198 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: C Fe_pv
Final Energy/Atom
-8.5981 eV
Corrected Energy
-68.7851 eV
-68.7851 eV = -68.7851 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 42542
  • 163151

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)