material

Fe11Co5

ID:

mp-601848

DOI:

10.17188/1277339


Tags: Iron cobalt (11/5)

Material Details

Final Magnetic Moment
37.273 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
-0.050 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
8.11 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
TiO2 (mp-390) <0 0 1> <1 0 0> 0.000 130.4
BN (mp-984) <0 0 1> <1 1 1> 0.000 169.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.001 163.0
Al (mp-134) <1 0 0> <1 0 0> 0.001 32.6
Al (mp-134) <1 1 0> <1 1 0> 0.001 46.1
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.003 260.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.007 32.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.008 46.1
Cu (mp-30) <1 0 0> <1 0 0> 0.009 65.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.013 163.0
AlN (mp-661) <1 0 1> <1 0 0> 0.015 195.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.028 32.6
NaCl (mp-22862) <1 1 0> <1 1 0> 0.031 46.1
NaCl (mp-22862) <1 1 1> <1 1 1> 0.034 56.5
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.035 225.9
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.038 293.3
Ni (mp-23) <1 1 0> <1 1 0> 0.041 138.3
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.048 322.6
TePb (mp-19717) <1 1 0> <1 1 0> 0.052 184.4
C (mp-48) <1 0 1> <1 0 0> 0.054 260.7
TePb (mp-19717) <1 1 1> <1 1 1> 0.056 225.9
SiC (mp-7631) <0 0 1> <1 1 1> 0.060 225.9
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.062 184.4
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.067 322.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.069 225.9
AlN (mp-661) <1 0 0> <1 1 1> 0.083 282.3
Al (mp-134) <1 1 1> <1 0 0> 0.090 228.1
CdS (mp-672) <1 1 1> <1 0 0> 0.092 260.7
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.094 225.9
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.098 260.7
CdTe (mp-406) <1 1 1> <1 1 1> 0.103 225.9
WS2 (mp-224) <0 0 1> <1 1 1> 0.105 169.4
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.106 169.4
CdTe (mp-406) <1 1 0> <1 1 0> 0.108 184.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.111 32.6
C (mp-48) <0 0 1> <1 1 0> 0.112 184.4
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.112 56.5
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.113 46.1
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.113 46.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.118 46.1
InSb (mp-20012) <1 1 1> <1 1 1> 0.128 225.9
InSb (mp-20012) <1 1 0> <1 1 0> 0.134 184.4
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.135 338.8
ZnO (mp-2133) <1 0 1> <1 1 1> 0.140 338.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.148 225.9
AlN (mp-661) <0 0 1> <1 1 1> 0.151 225.9
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.157 228.1
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.158 358.5
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.162 46.1
Mg (mp-153) <1 0 1> <1 1 0> 0.164 322.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
296 154 154 0 0 0
154 270 138 0 0 0
154 138 270 0 0 0
0 0 0 128 0 0
0 0 0 0 128 0
0 0 0 0 0 128
Compliance Tensor Sij (10-12Pa-1)
5.6 -2.1 -2.1 0 0 0
-2.1 5.8 -1.8 0 0 0
-2.1 -1.8 5.8 0 0 0
0 0 0 7.8 0 0
0 0 0 0 7.8 0
0 0 0 0 0 7.8
Shear Modulus GV
103 GPa
Bulk Modulus KV
192 GPa
Shear Modulus GR
92 GPa
Bulk Modulus KR
191 GPa
Shear Modulus GVRH
98 GPa
Bulk Modulus KVRH
192 GPa
Elastic Anisotropy
0.59
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Co
Final Energy/Atom
-8.0893 eV
Corrected Energy
-129.4292 eV
-129.4292 eV = -129.4292 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 155842

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)