material

FeWN2

ID:

mp-29076

DOI:

10.17188/1203145


Tags: Iron tungsten(IV) nitride

Material Details

Final Magnetic Moment
7.341 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
-0.398 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
11.11 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
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]
NaCl (mp-22862) <1 1 1> <0 0 1> 0.000 224.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.000 94.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.001 94.1
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.002 115.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.002 224.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.005 28.9
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.008 231.6
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.010 282.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.012 50.7
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.018 137.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.020 94.1
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.021 95.9
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.021 55.3
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.023 231.6
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.023 86.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.027 21.7
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.043 115.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.043 28.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.044 28.9
BN (mp-984) <0 0 1> <0 0 1> 0.053 21.7
GaAs (mp-2534) <1 0 0> <0 0 1> 0.058 231.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.062 137.5
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.064 195.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.068 231.6
Ge (mp-32) <1 0 0> <0 0 1> 0.073 231.6
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.081 231.6
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.101 195.4
InSb (mp-20012) <1 0 0> <0 0 1> 0.113 354.6
AlN (mp-661) <1 0 0> <1 1 0> 0.113 110.7
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.123 267.8
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.123 86.8
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.124 152.0
LiF (mp-1138) <1 0 0> <0 0 1> 0.127 115.8
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.128 86.8
CdTe (mp-406) <1 0 0> <0 0 1> 0.133 354.6
BN (mp-984) <1 0 1> <0 0 1> 0.133 79.6
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.146 246.1
Te2W (mp-22693) <0 0 1> <0 0 1> 0.149 224.3
GaSe (mp-1943) <1 0 1> <0 0 1> 0.152 137.5
TeO2 (mp-2125) <1 0 0> <1 1 1> 0.152 279.1
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.156 351.5
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.157 195.4
SiC (mp-8062) <1 0 0> <0 0 1> 0.157 152.0
KCl (mp-23193) <1 0 0> <0 0 1> 0.179 289.5
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.180 224.3
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.186 231.6
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.231 217.1
SiC (mp-8062) <1 1 0> <0 0 1> 0.231 108.6
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.236 351.5
Ni (mp-23) <1 1 0> <0 0 1> 0.238 86.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
503 152 76 0 0 0
152 503 76 0 0 0
76 76 424 -0 0 0
0 0 -0 63 0 0
0 0 0 0 63 0
0 0 0 0 0 175
Compliance Tensor Sij (10-12Pa-1)
2.2 -0.6 -0.3 0 0 0
-0.6 2.2 -0.3 0 0 0
-0.3 -0.3 2.5 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 5.7
Shear Modulus GV
135 GPa
Bulk Modulus KV
227 GPa
Shear Modulus GR
103 GPa
Bulk Modulus KR
222 GPa
Shear Modulus GVRH
119 GPa
Bulk Modulus KVRH
224 GPa
Elastic Anisotropy
1.57
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: N Fe_pv W_pv
Final Energy/Atom
-9.7295 eV
Corrected Energy
-77.8357 eV
-77.8357 eV = -77.8357 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 81488
  • 75971

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)