material

Fe7W6

ID:

mp-1473

DOI:

10.17188/1190853


Tags: Iron tungsten (7/6)

Material Details

Final Magnetic Moment
7.955 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
-0.020 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
14.56 g/cm3

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

Decomposes To
W + Fe2W
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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ni (mp-23) <1 1 1> <0 0 1> 0.006 256.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.013 177.5
AlN (mp-661) <0 0 1> <0 0 1> 0.013 59.2
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.037 315.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.050 78.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.051 78.9
Ag (mp-124) <1 0 0> <0 0 1> 0.073 138.0
Al (mp-134) <1 1 1> <0 0 1> 0.088 256.3
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.109 157.7
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.122 315.5
BN (mp-984) <0 0 1> <0 0 1> 0.135 138.0
Au (mp-81) <1 0 0> <0 0 1> 0.160 138.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.186 138.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.198 256.3
Cu (mp-30) <1 1 0> <0 0 1> 0.226 295.8
GaTe (mp-542812) <1 0 0> <0 0 1> 0.227 177.5
Au (mp-81) <1 1 0> <0 0 1> 0.228 98.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.253 236.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.273 256.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.274 19.7
C (mp-48) <1 1 1> <0 0 1> 0.275 236.6
Ag (mp-124) <1 1 0> <0 0 1> 0.282 98.6
Ge (mp-32) <1 1 0> <0 0 1> 0.296 236.6
LaF3 (mp-905) <1 1 0> <0 0 1> 0.310 276.1
Te2W (mp-22693) <0 0 1> <1 0 0> 0.321 247.4
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.355 315.5
GaAs (mp-2534) <1 1 0> <0 0 1> 0.410 236.6
AlN (mp-661) <1 0 0> <0 0 1> 0.457 374.6
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.460 354.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.470 59.2
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.473 123.7
InSb (mp-20012) <1 1 0> <0 0 1> 0.475 315.5
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.499 276.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.499 59.2
GaN (mp-804) <1 0 0> <0 0 1> 0.504 256.3
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.506 236.6
CdTe (mp-406) <1 1 0> <0 0 1> 0.523 315.5
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.543 315.5
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.550 315.5
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.563 335.2
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.601 295.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.648 256.3
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.650 335.2
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.682 157.7
GaN (mp-804) <0 0 1> <0 0 1> 0.688 78.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.738 157.7
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.751 78.9
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.765 374.6
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.795 256.3
InP (mp-20351) <1 0 0> <0 0 1> 0.801 177.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
469 210 149 0 0 0
210 469 149 -0 0 0
149 149 483 -0 0 0
0 -0 -0 116 0 0
0 0 0 0 116 0
0 0 0 0 0 130
Compliance Tensor Sij (10-12Pa-1)
2.8 -1.1 -0.5 0 0 0
-1.1 2.8 -0.5 0 0 0
-0.5 -0.5 2.4 0 0 0
0 0 0 8.6 0 0
0 0 0 0 8.6 0
0 0 0 0 0 7.7
Shear Modulus GV
133 GPa
Bulk Modulus KV
271 GPa
Shear Modulus GR
130 GPa
Bulk Modulus KR
270 GPa
Shear Modulus GVRH
132 GPa
Bulk Modulus KVRH
270 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Fe_pv W_pv
Final Energy/Atom
-10.5574 eV
Corrected Energy
-137.2459 eV
-137.2459 eV = -137.2459 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 634060
  • 103694

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)