material

Fe2W

ID:

mp-20868

DOI:

10.17188/1196066


Tags: Iron tungsten (2/1)

Material Details

Final Magnetic Moment
4.852 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
-0.026 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
13.28 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
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]
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.001 182.4
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.001 315.9
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.001 218.9
SiC (mp-8062) <1 1 1> <0 0 1> 0.001 132.8
Ag (mp-124) <1 1 1> <0 0 1> 0.003 360.3
GaP (mp-2490) <1 1 1> <1 1 0> 0.008 315.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.008 182.4
GaN (mp-804) <0 0 1> <0 0 1> 0.010 170.7
InP (mp-20351) <1 1 1> <0 0 1> 0.011 246.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.011 75.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.015 75.9
Au (mp-81) <1 1 1> <0 0 1> 0.018 360.3
CdTe (mp-406) <1 0 0> <1 0 0> 0.018 218.9
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.020 56.9
InSb (mp-20012) <1 1 1> <0 0 1> 0.028 75.9
InSb (mp-20012) <1 0 0> <1 0 0> 0.031 218.9
AlN (mp-661) <0 0 1> <0 0 1> 0.043 75.9
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.052 252.7
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.052 109.4
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.054 291.8
GaAs (mp-2534) <1 1 1> <0 0 1> 0.057 56.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.060 182.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.063 360.3
BN (mp-984) <0 0 1> <0 0 1> 0.067 170.7
C (mp-48) <0 0 1> <0 0 1> 0.068 132.8
TiO2 (mp-390) <0 0 1> <0 0 1> 0.072 303.4
KCl (mp-23193) <1 0 0> <1 1 1> 0.077 329.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.081 73.0
YVO4 (mp-19133) <0 0 1> <1 1 1> 0.115 263.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.121 360.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.127 218.9
Al (mp-134) <1 0 0> <1 1 1> 0.136 66.0
NdGaO3 (mp-3196) <1 1 1> <1 0 1> 0.138 205.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.147 109.4
LiF (mp-1138) <1 0 0> <1 1 1> 0.160 66.0
Ge (mp-32) <1 1 1> <0 0 1> 0.161 56.9
TiO2 (mp-390) <1 1 0> <1 1 0> 0.175 315.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.192 75.9
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.207 182.4
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.211 287.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.214 246.5
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.223 164.4
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.232 164.4
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.238 189.5
NaCl (mp-22862) <1 1 1> <0 0 1> 0.249 56.9
KTaO3 (mp-3614) <1 0 0> <1 1 1> 0.249 66.0
CdS (mp-672) <1 0 0> <1 1 0> 0.255 315.9
AlN (mp-661) <1 1 1> <1 1 0> 0.257 252.7
Ge (mp-32) <1 0 0> <0 0 1> 0.257 360.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.259 218.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
494 189 142 0 0 0
189 494 142 0 0 0
142 142 416 0 0 0
0 0 0 115 0 0
0 0 0 0 115 0
0 0 0 0 0 152
Compliance Tensor Sij (10-12Pa-1)
2.5 -0.8 -0.6 0 0 0
-0.8 2.5 -0.6 0 0 0
-0.6 -0.6 2.8 0 0 0
0 0 0 8.7 0 0
0 0 0 0 8.7 0
0 0 0 0 0 6.6
Shear Modulus GV
138 GPa
Bulk Modulus KV
261 GPa
Shear Modulus GR
135 GPa
Bulk Modulus KR
258 GPa
Shear Modulus GVRH
137 GPa
Bulk Modulus KVRH
259 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Fe_pv W_pv
Final Energy/Atom
-9.9860 eV
Corrected Energy
-119.8325 eV
-119.8325 eV = -119.8325 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 155757

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)