material

ZrW2

ID:

mp-675

DOI:

10.17188/1282546


Tags: Tungsten zirconium (2/1) - HT Tungsten zirconium (2/1) Zirconium tungsten (1/2)

Material Details

Final Magnetic Moment
0.000 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
-0.144 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
13.52 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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

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]
Cu (mp-30) <1 0 0> <1 0 0> 0.001 117.6
Cu (mp-30) <1 1 0> <1 1 0> 0.001 166.3
Ag (mp-124) <1 0 0> <1 0 0> 0.001 294.0
AlN (mp-661) <0 0 1> <1 1 1> 0.002 101.8
Al (mp-134) <1 0 0> <1 0 0> 0.002 294.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.003 235.2
InSb (mp-20012) <1 1 0> <1 1 0> 0.007 249.5
CdTe (mp-406) <1 1 0> <1 1 0> 0.018 249.5
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.023 101.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.039 294.0
Au (mp-81) <1 0 0> <1 0 0> 0.053 294.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.061 249.5
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.072 166.3
C (mp-48) <0 0 1> <1 0 0> 0.081 294.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.097 294.0
BN (mp-984) <1 1 0> <1 1 0> 0.101 166.3
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.107 294.0
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.121 294.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.125 294.0
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.131 249.5
SiC (mp-7631) <1 0 0> <1 0 0> 0.159 235.2
PbSe (mp-2201) <1 1 0> <1 1 0> 0.170 166.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.209 294.0
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.224 249.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.250 249.5
GaSb (mp-1156) <1 1 0> <1 1 0> 0.256 166.3
TiO2 (mp-390) <1 0 0> <1 0 0> 0.289 294.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.297 58.8
SiC (mp-7631) <1 0 1> <1 0 0> 0.302 235.2
BN (mp-984) <0 0 1> <1 0 0> 0.306 235.2
CdSe (mp-2691) <1 1 0> <1 1 0> 0.338 166.3
Ge (mp-32) <1 0 0> <1 0 0> 0.391 294.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.397 58.8
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.404 83.2
BN (mp-984) <1 0 0> <1 0 0> 0.412 58.8
Si (mp-149) <1 0 0> <1 0 0> 0.420 58.8
GaSe (mp-1943) <0 0 1> <1 1 0> 0.426 249.5
Si (mp-149) <1 1 0> <1 1 0> 0.428 83.2
Al (mp-134) <1 1 0> <1 1 0> 0.428 249.5
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.436 176.4
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.447 166.3
BN (mp-984) <1 1 1> <1 0 0> 0.479 235.2
C (mp-48) <1 0 0> <1 1 0> 0.490 249.5
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.506 176.4
C (mp-48) <1 1 0> <1 1 0> 0.506 166.3
PbS (mp-21276) <1 0 0> <1 0 0> 0.528 294.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.532 294.0
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.542 176.4
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.572 176.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.615 294.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
316 165 165 0 0 0
165 316 165 0 0 0
165 165 316 0 0 0
0 0 0 95 0 0
0 0 0 0 95 0
0 0 0 0 0 95
Compliance Tensor Sij (10-12Pa-1)
4.9 -1.7 -1.7 0 0 0
-1.7 4.9 -1.7 0 0 0
-1.7 -1.7 4.9 0 0 0
0 0 0 10.5 0 0
0 0 0 0 10.5 0
0 0 0 0 0 10.5
Shear Modulus GV
87 GPa
Bulk Modulus KV
215 GPa
Shear Modulus GR
86 GPa
Bulk Modulus KR
215 GPa
Shear Modulus GVRH
87 GPa
Bulk Modulus KVRH
215 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Zr_sv W_pv
Final Energy/Atom
-11.6334 eV
Corrected Energy
-69.8003 eV
-69.8003 eV = -69.8003 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 653443
  • 653444
  • 653445
  • 653446
  • 653447
  • 151401
  • 106218
  • 106217
  • 653435
  • 653438

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)