material

LaRu2

ID:

mp-2019

DOI:

10.17188/1195329


Tags: Lanthanum ruthenium (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
-0.132 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
9.82 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]
TiO2 (mp-2657) <1 0 0> <1 0 0> -0.091 179.1
DyScO3 (mp-31120) <1 1 0> <1 1 0> -0.051 253.3
TbScO3 (mp-31119) <1 1 0> <1 1 0> -0.045 253.3
YAlO3 (mp-3792) <1 1 0> <1 1 0> -0.045 168.9
ZnO (mp-2133) <1 1 1> <1 1 0> -0.022 253.3
BN (mp-984) <1 1 1> <1 0 0> -0.015 238.9
GaSe (mp-1943) <0 0 1> <1 1 0> -0.002 253.3
SiC (mp-7631) <1 0 1> <1 0 0> 0.000 238.9
Ge (mp-32) <1 0 0> <1 0 0> 0.001 298.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.001 59.7
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.001 84.4
Si (mp-149) <1 0 0> <1 0 0> 0.002 59.7
Si (mp-149) <1 1 0> <1 1 0> 0.003 84.4
Al (mp-134) <1 1 0> <1 1 0> 0.003 253.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.005 253.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.009 298.6
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.010 253.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.014 179.1
BN (mp-984) <0 0 1> <1 1 1> 0.016 103.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.023 298.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.030 298.6
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.032 253.3
TiO2 (mp-390) <1 0 0> <1 0 0> 0.034 298.6
BN (mp-984) <1 1 0> <1 1 0> 0.045 168.9
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.061 168.9
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.065 253.3
Au (mp-81) <1 0 0> <1 0 0> 0.072 298.6
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.085 253.3
AlN (mp-661) <1 0 0> <1 0 0> 0.090 238.9
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.099 84.4
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.105 253.3
SiC (mp-11714) <0 0 1> <1 0 0> 0.118 298.6
GaN (mp-804) <0 0 1> <1 0 0> 0.118 179.1
SiC (mp-7631) <0 0 1> <1 0 0> 0.118 298.6
C (mp-48) <1 0 0> <1 1 0> 0.120 253.3
SiC (mp-8062) <1 1 1> <1 0 0> 0.122 298.6
C (mp-48) <1 1 0> <1 1 0> 0.136 168.9
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.162 298.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.163 238.9
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.163 253.3
C (mp-48) <0 0 1> <1 0 0> 0.163 298.6
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.166 179.1
Ag (mp-124) <1 0 0> <1 0 0> 0.174 298.6
Cu (mp-30) <1 0 0> <1 0 0> 0.174 119.4
Cu (mp-30) <1 1 0> <1 1 0> 0.182 168.9
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.188 298.6
SiC (mp-7631) <1 0 0> <1 0 0> 0.201 238.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.202 59.7
GaP (mp-2490) <1 1 0> <1 1 0> 0.211 84.4
Al (mp-134) <1 0 0> <1 0 0> 0.229 298.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
133 148 148 0 -0 0
148 133 148 0 -0 0
148 148 133 0 -0 0
0 0 0 13 0 -0
-0 -0 -0 0 13 0
0 0 0 -0 0 13
Compliance Tensor Sij (10-12Pa-1)
-43.6 22.9 22.9 0 0 0
22.9 -43.6 22.9 0 0 0
22.9 22.9 -43.6 0 0 0
0 0 0 75.5 0 0
0 0 0 0 75.5 0
0 0 0 0 0 75.5
Shear Modulus GV
5 GPa
Bulk Modulus KV
143 GPa
Shear Modulus GR
-126 GPa
Bulk Modulus KR
143 GPa
Shear Modulus GVRH
-60 GPa
Bulk Modulus KVRH
143 GPa
Elastic Anisotropy
-5.20
Poisson's Ratio
0.75

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ru_pv La
Final Energy/Atom
-7.9521 eV
Corrected Energy
-47.7123 eV
-47.7123 eV = -47.7123 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 641760
  • 641761
  • 641762
  • 641766
  • 104712
  • 104713
  • 641771
  • 641774
  • 641775
  • 641777
  • 641778

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)