material

LiRu2W

ID:

mp-861666

DOI:

10.17188/1309258


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
Non-magnetic
Formation Energy / Atom
-0.055 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
11.76 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
Fm3m [225]
Hall
-F 4 2 3
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 ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Al (mp-134) <1 0 0> <1 0 0> 0.002 146.6
Al (mp-134) <1 1 0> <1 1 0> 0.002 207.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.008 146.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.008 207.4
Ag (mp-124) <1 0 0> <1 0 0> 0.013 293.3
C (mp-48) <0 0 1> <1 1 1> 0.015 63.5
ZnO (mp-2133) <0 0 1> <1 1 1> 0.018 254.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.030 155.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.038 293.3
Ni (mp-23) <1 0 0> <1 1 0> 0.047 259.2
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.051 73.3
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.051 103.7
C (mp-66) <1 0 0> <1 0 0> 0.053 329.9
Ni (mp-23) <1 1 0> <1 1 0> 0.056 51.8
Ni (mp-23) <1 1 1> <1 1 1> 0.056 63.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.076 329.9
Au (mp-81) <1 0 0> <1 0 0> 0.082 293.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.096 220.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.147 36.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.147 51.8
SiC (mp-7631) <0 0 1> <1 0 0> 0.148 293.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.157 293.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.161 73.3
SiC (mp-11714) <0 0 1> <1 0 0> 0.161 293.3
GaN (mp-804) <0 0 1> <1 1 1> 0.169 63.5
C (mp-66) <1 1 0> <1 1 0> 0.170 311.1
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.177 155.5
AlN (mp-661) <0 0 1> <1 0 0> 0.191 293.3
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.193 190.5
C (mp-48) <1 1 0> <1 0 0> 0.206 329.9
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.236 293.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.239 293.3
ZnO (mp-2133) <1 0 0> <1 1 1> 0.246 317.5
Mg (mp-153) <1 0 0> <1 0 0> 0.266 183.3
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.283 155.5
GaN (mp-804) <1 0 0> <1 0 0> 0.290 183.3
LaF3 (mp-905) <1 0 0> <1 1 1> 0.301 317.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.303 311.1
PbS (mp-21276) <1 0 0> <1 0 0> 0.316 36.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.316 51.8
PbS (mp-21276) <1 1 1> <1 1 1> 0.316 63.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.318 146.6
C (mp-48) <1 0 1> <1 0 0> 0.355 220.0
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.375 317.5
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.376 207.4
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.381 183.3
Cu (mp-30) <1 1 0> <1 1 0> 0.395 207.4
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.406 293.3
Ge (mp-32) <1 0 0> <1 0 0> 0.406 293.3
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.409 190.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
340 171 171 0 0 0
171 340 171 0 0 0
171 171 340 0 0 0
0 0 0 85 0 0
0 0 0 0 85 0
0 0 0 0 0 85
Compliance Tensor Sij (10-12Pa-1)
4.4 -1.5 -1.5 0 0 0
-1.5 4.4 -1.5 0 0 0
-1.5 -1.5 4.4 0 0 0
0 0 0 11.8 0 0
0 0 0 0 11.8 0
0 0 0 0 0 11.8
Shear Modulus GV
85 GPa
Bulk Modulus KV
227 GPa
Shear Modulus GR
85 GPa
Bulk Modulus KR
227 GPa
Shear Modulus GVRH
85 GPa
Bulk Modulus KVRH
227 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
TiFeCoAs (mp-998974) 0.0000 0.146 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
Yb3Os (mp-980006) 0.0000 0.230 2
SmAg3 (mp-862736) 0.0000 0.000 2
Rb3Sn (mp-974789) 0.0000 0.150 2
Li3Sm (mp-977286) 0.0000 0.208 2
V3Mo (mp-972071) 0.0000 0.000 2
Sc2CoRu (mp-867761) 0.0000 0.000 3
LuScRh2 (mp-973432) 0.0000 0.019 3
Pm2RuPd (mp-863741) 0.0000 0.000 3
YbLi2Pb (mp-866180) 0.0000 0.000 3
YGaAu2 (mp-979422) 0.0000 0.025 3
Be (mp-20) 0.0000 0.108 1
Nb (mp-75) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
Br (mp-673171) 0.0000 0.616 1
I (mp-684663) 0.0000 0.455 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: Li_sv Ru_pv W_pv
Final Energy/Atom
-8.4104 eV
Corrected Energy
-33.6416 eV
-33.6416 eV = -33.6416 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)