material

Ni4W
ID:

mp-30811
DOI:

10.17188/1205174

Tags: Nickel tungsten (4/1)

Material Details

Final Magnetic Moment
0.003 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.108 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
11.89 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
I4/m [87]
Hall
-I 4
Point Group
4/m
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 105452 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.003 32.9
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.005 77.4
GaSe (mp-1943) <1 0 0> <1 0 0> 0.006 203.8
GaAs (mp-2534) <1 0 0> <0 0 1> 0.019 32.9
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.023 163.0
KCl (mp-23193) <1 0 0> <0 0 1> 0.032 164.6
Cu (mp-30) <1 0 0> <0 0 1> 0.040 65.8
Al (mp-134) <1 1 0> <1 0 1> 0.045 116.1
TiO2 (mp-390) <1 1 1> <1 1 1> 0.050 218.7
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.056 263.3
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.058 224.2
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.059 230.6
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.069 201.8
SiC (mp-11714) <1 1 0> <1 1 1> 0.069 218.7
Al (mp-134) <1 0 0> <0 0 1> 0.070 32.9
Ge (mp-32) <1 0 0> <0 0 1> 0.074 32.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.077 164.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.085 131.7
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.092 259.4
InSb (mp-20012) <1 1 1> <1 1 0> 0.092 230.6
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.094 285.3
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.097 86.5
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.104 317.0
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.112 116.1
SiC (mp-8062) <1 1 1> <1 1 0> 0.113 230.6
CdTe (mp-406) <1 1 1> <1 1 0> 0.113 230.6
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.114 348.4
ZnO (mp-2133) <1 1 0> <1 0 0> 0.119 61.1
SiC (mp-11714) <1 1 1> <1 1 1> 0.121 218.7
AlN (mp-661) <1 1 0> <1 1 1> 0.122 218.7
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.131 326.1
WS2 (mp-224) <0 0 1> <1 0 0> 0.131 326.1
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.135 142.7
LiF (mp-1138) <1 1 1> <1 0 1> 0.146 116.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.147 32.9
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.148 285.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.159 32.9
Te2W (mp-22693) <0 1 0> <1 0 0> 0.169 163.0
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.175 183.4
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.177 116.1
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.183 65.8
CdS (mp-672) <1 0 1> <1 1 0> 0.194 230.6
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.201 263.3
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.202 116.1
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.211 38.7
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.211 305.7
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.211 263.3
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.212 38.7
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.222 230.6
AlN (mp-661) <1 0 1> <1 0 0> 0.222 163.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
314 196 196 0 0 0
196 333 172 36 0 0
196 172 333 -36 0 0
0 36 -36 113 0 0
0 0 0 0 141 0
0 0 0 0 0 141
Compliance Tensor Sij (10-12Pa-1)
6.1 -2.4 -2.4 0 0 0
-2.4 5.5 -1.7 -2.4 0 0
-2.4 -1.7 5.5 2.4 0 0
0 -2.4 2.4 10.4 0 0
0 0 0 0 7.1 0
0 0 0 0 0 7.1
Shear Modulus GV
107 GPa
Bulk Modulus KV
234 GPa
Shear Modulus GR
89 GPa
Bulk Modulus KR
234 GPa
Shear Modulus GVRH
98 GPa
Bulk Modulus KVRH
234 GPa
Elastic Anisotropy
1.00
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.0929 0.005 3
CrCoPt2 (mp-570863) 0.0311 0.000 3
LiCa6Ge (mp-12609) 0.0760 0.180 3
GaFeNi2 (mp-1065359) 0.0377 0.066 3
GaCo2Ni (mp-1018060) 0.0614 0.075 3
Cr8Ni50Mo15W2 (mp-767372) 0.1672 0.028 4
CrFeCoNi (mp-1012640) 0.3126 0.118 4
CrFeCoNi (mp-1096923) 0.3554 0.193 4
Lu3Th (mp-973339) 0.0200 0.039 2
Yb3Ta (mp-979953) 0.0205 0.657 2
NaNi3 (mp-976870) 0.0200 0.515 2
FePt (mp-2260) 0.0202 0.000 2
LuAu4 (mp-1068773) 0.0141 0.000 2
Pr (mp-97) 0.0498 0.008 1
Sm (mp-21377) 0.0461 0.010 1
Hg (mp-753304) 0.0701 0.012 1
Dy (mp-10750) 0.0722 0.021 1
Rb (mp-12628) 0.0437 0.015 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ni_pv W_pv
Final Energy/Atom
-7.3235 eV
Corrected Energy
-36.6173 eV
Uncorrected energy = -36.6173 eV Corrected energy = -36.6173 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 105452
Submitted by
User remarks:
  • Nickel tungsten (4/1)

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)