material

Fe11MoC4

ID:

mp-995434

DOI:

10.17188/1317055


Material Details

Final Magnetic Moment
19.614 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
0.195 eV

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

Energy Above Hull / Atom
0.205 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
7.60 g/cm3

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

Decomposes To
Mo2C + 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
Pmm2 [25]
Hall
P 2 2
Point Group
mm2
Crystal System
orthorhombic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
Si (mp-149) <1 1 1> <0 1 0> 0.003 207.5
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.004 207.5
CdSe (mp-2691) <1 1 1> <0 1 0> 0.005 266.8
CdS (mp-672) <0 0 1> <0 0 1> 0.006 244.9
GaSb (mp-1156) <1 1 1> <0 1 0> 0.014 266.8
InP (mp-20351) <1 1 1> <0 0 1> 0.015 244.9
C (mp-66) <1 1 1> <0 1 0> 0.016 88.9
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.017 226.6
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.021 195.9
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.024 88.9
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.030 130.6
ZnTe (mp-2176) <1 1 1> <0 1 0> 0.033 266.8
PbSe (mp-2201) <1 1 1> <0 1 0> 0.034 266.8
CsI (mp-614603) <1 1 0> <0 0 1> 0.035 261.2
Te2W (mp-22693) <0 1 1> <0 0 1> 0.036 293.8
InAs (mp-20305) <1 1 1> <0 1 0> 0.044 266.8
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.053 310.2
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.055 207.5
MoSe2 (mp-1634) <1 0 0> <0 1 0> 0.068 207.5
GaN (mp-804) <1 1 0> <1 0 1> 0.072 59.0
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.078 130.6
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.079 283.3
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.087 163.2
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.089 261.2
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.089 228.5
MoS2 (mp-1434) <1 1 0> <1 0 1> 0.092 117.9
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.094 207.5
Mg (mp-153) <0 0 1> <1 0 1> 0.095 176.9
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 0.097 135.4
LiF (mp-1138) <1 1 1> <0 1 1> 0.100 203.1
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.102 170.0
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.105 130.6
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.105 118.6
LiF (mp-1138) <1 1 0> <0 1 0> 0.105 118.6
GaP (mp-2490) <1 1 1> <0 1 0> 0.107 207.5
Fe2O3 (mp-24972) <1 1 0> <0 0 1> 0.110 244.9
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.120 117.9
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.126 170.0
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.133 283.3
LaF3 (mp-905) <1 0 0> <0 1 1> 0.135 270.7
WSe2 (mp-1821) <0 0 1> <0 1 1> 0.138 67.7
MoSe2 (mp-1634) <0 0 1> <0 1 1> 0.139 67.7
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.139 130.6
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.148 56.7
Ge (mp-32) <1 1 0> <0 1 0> 0.148 237.2
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.155 130.6
GaP (mp-2490) <1 1 0> <0 0 1> 0.169 130.6
C (mp-66) <1 0 0> <0 1 0> 0.170 207.5
MoSe2 (mp-1634) <1 1 0> <0 1 1> 0.177 270.7
CaF2 (mp-2741) <1 1 1> <0 1 0> 0.179 207.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
238 124 191 0 0 0
124 299 141 0 0 0
191 141 295 0 0 0
0 0 0 79 0 0
0 0 0 0 157 0
0 0 0 0 0 76
Compliance Tensor Sij (10-12Pa-1)
9.1 -1.3 -5.3 0 0 0
-1.3 4.5 -1.3 0 0 0
-5.3 -1.3 7.5 0 0 0
0 0 0 12.6 0 0
0 0 0 0 6.4 0
0 0 0 0 0 13.1
Shear Modulus GV
88 GPa
Bulk Modulus KV
194 GPa
Shear Modulus GR
71 GPa
Bulk Modulus KR
190 GPa
Shear Modulus GVRH
79 GPa
Bulk Modulus KVRH
192 GPa
Elastic Anisotropy
1.22
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca2TeO5 (mvc-4727) 0.6917 0.259 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Mo_pv C
Final Energy/Atom
-8.6128 eV
Corrected Energy
-137.8052 eV
-137.8052 eV = -137.8052 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)