material

AlFe3C

ID:

mp-22793

DOI:

10.17188/1198983


Tags: Aluminium iron carbide (1/3/1) Aluminum iron carbide (1/3/1)

Material Details

Final Magnetic Moment
3.115 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
-0.161 eV

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

Energy Above Hull / Atom
0.000 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
6.47 g/cm3

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

Decomposes To
Stable
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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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]
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.003 171.0
LaF3 (mp-905) <0 0 1> <1 1 1> 0.004 317.6
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.006 211.6
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.012 127.0
Ag (mp-124) <1 1 0> <1 1 0> 0.014 219.4
GaAs (mp-2534) <1 1 1> <1 1 1> 0.018 171.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.022 127.0
InP (mp-20351) <1 0 0> <1 0 0> 0.036 70.5
BN (mp-984) <1 0 1> <1 1 1> 0.041 219.9
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.049 159.6
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.052 225.7
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.053 352.6
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.054 112.8
Ge (mp-32) <1 1 1> <1 1 1> 0.068 171.0
CdS (mp-672) <1 0 1> <1 0 0> 0.072 324.4
GaN (mp-804) <1 0 1> <1 0 0> 0.073 211.6
Au (mp-81) <1 1 0> <1 1 0> 0.074 219.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.081 127.0
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.084 97.7
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.094 56.4
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.098 339.1
SiC (mp-11714) <1 0 0> <1 1 0> 0.104 279.3
SiC (mp-7631) <1 0 0> <1 1 0> 0.105 139.6
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.117 127.0
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.123 219.9
SiC (mp-11714) <1 1 1> <1 1 0> 0.131 219.4
GaN (mp-804) <1 0 0> <1 0 0> 0.132 84.6
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.137 139.6
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.157 279.3
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.158 253.9
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.162 159.6
Au (mp-81) <1 0 0> <1 0 0> 0.164 70.5
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.165 253.9
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.174 293.2
Mg (mp-153) <1 0 0> <1 0 0> 0.174 84.6
ZnO (mp-2133) <1 1 0> <1 1 0> 0.182 59.8
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.192 359.1
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.195 239.4
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.198 112.8
NaCl (mp-22862) <1 1 1> <1 1 1> 0.207 171.0
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.208 28.2
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.216 48.9
InAs (mp-20305) <1 1 0> <1 1 0> 0.216 159.6
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.222 339.1
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.227 179.5
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.229 279.3
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.232 253.9
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.233 225.7
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.240 39.9
BN (mp-984) <1 1 1> <1 1 0> 0.241 339.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
447 121 121 0 0 0
121 447 121 0 0 0
121 121 447 0 0 0
0 0 0 68 0 0
0 0 0 0 68 0
0 0 0 0 0 68
Compliance Tensor Sij (10-12Pa-1)
2.5 -0.5 -0.5 0 0 0
-0.5 2.5 -0.5 0 0 0
-0.5 -0.5 2.5 0 0 0
0 0 0 14.6 0 0
0 0 0 0 14.6 0
0 0 0 0 0 14.6
Shear Modulus GV
106 GPa
Bulk Modulus KV
230 GPa
Shear Modulus GR
89 GPa
Bulk Modulus KR
230 GPa
Shear Modulus GVRH
98 GPa
Bulk Modulus KVRH
230 GPa
Elastic Anisotropy
0.97
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: C Al Fe_pv
Final Energy/Atom
-7.8324 eV
Corrected Energy
-39.1622 eV
-39.1622 eV = -39.1622 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 656541
  • 43853

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)