material

Ru
ID:

mp-33
DOI:

10.17188/1206459

Tags: Ruthenium

Material Details

Final Magnetic Moment
0.001 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
0.000 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
12.03 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

Electronic Structure

Topological data for ICSD ID 40354 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Line
* Semimetal
† Enforced Semimetal with Line or Plane degeneracy

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]
LaF3 (mp-905) <0 0 1> <0 0 1> 0.000 45.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.000 84.5
PbSe (mp-2201) <1 1 1> <0 0 1> 0.000 201.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.004 84.5
GaSb (mp-1156) <1 1 1> <0 0 1> 0.007 201.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.022 45.5
Al (mp-134) <1 1 1> <0 0 1> 0.022 84.5
CdSe (mp-2691) <1 1 1> <0 0 1> 0.026 201.4
KP(HO2)2 (mp-23959) <0 1 1> <0 0 1> 0.042 214.4
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.055 53.7
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.063 164.6
Te2W (mp-22693) <1 1 1> <0 0 1> 0.065 227.4
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.068 53.7
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.072 94.0
LiNbO3 (mp-3731) <1 1 0> <1 1 1> 0.126 128.2
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.133 94.0
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.139 149.6
C (mp-66) <1 0 0> <1 0 0> 0.147 141.1
Ni (mp-23) <1 1 1> <0 0 1> 0.148 84.5
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.160 207.9
InP (mp-20351) <1 1 0> <1 0 1> 0.168 201.5
Si (mp-149) <1 0 0> <0 0 1> 0.171 207.9
WS2 (mp-224) <1 1 0> <0 0 1> 0.178 78.0
MoS2 (mp-1434) <1 1 1> <1 0 0> 0.185 117.6
GdScO3 (mp-5690) <1 1 1> <1 1 0> 0.187 142.5
C (mp-48) <1 0 1> <1 0 0> 0.193 141.1
CdS (mp-672) <0 0 1> <0 0 1> 0.193 45.5
TbScO3 (mp-31119) <1 1 1> <1 1 0> 0.199 142.5
Te2W (mp-22693) <1 0 0> <1 0 1> 0.216 295.5
MoS2 (mp-1434) <1 0 1> <1 1 0> 0.224 203.6
MoS2 (mp-1434) <1 1 0> <1 0 0> 0.229 117.6
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.229 203.6
SiC (mp-11714) <1 1 0> <1 0 0> 0.230 164.6
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.241 129.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.271 201.4
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.278 106.9
Mg (mp-153) <0 0 1> <0 0 1> 0.291 26.0
WS2 (mp-224) <1 1 1> <0 0 1> 0.298 78.0
InAs (mp-20305) <1 1 1> <0 0 1> 0.317 201.4
DyScO3 (mp-31120) <1 1 1> <1 1 0> 0.317 142.5
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.329 129.9
WS2 (mp-224) <1 0 1> <1 1 0> 0.337 183.2
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.349 293.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.349 162.4
InSb (mp-20012) <1 1 0> <0 0 1> 0.353 311.8
TeO2 (mp-2125) <1 0 0> <1 1 1> 0.358 213.7
PbS (mp-21276) <1 1 0> <1 0 1> 0.369 201.5
Fe2O3 (mp-24972) <1 0 1> <1 1 1> 0.378 149.6
Ge (mp-32) <1 1 0> <0 0 1> 0.381 233.9
Ag (mp-124) <1 1 0> <0 0 1> 0.394 97.4
Up to 50 entries displayed.
†minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Weighted surface energy γ
2.88 J/m2 (0.18 eV/Å2)
Weighted work function Φ
4.75 eV
Shape factor η
5.06
Surface energy anisotropy αγ
0.053
Miller Indices
(hklm) 		Surface Energy
(J/m2, eV/Å2) 		Work Function
(eV) 		Area Fraction Slab
(CIF)
(0001) 2.60, 0.16 4.96 0.16
(1011) 2.88, 0.18 4.84 0.43
(1010) 2.91, 0.18 4.70 0.21
(1012) 3.05, 0.19 4.45 0.10
(2112) 3.11, 0.19 4.59 0.06
(2132) 3.19, 0.20 4.42 0.01
(2131) 3.24, 0.20 4.19 0.01
(1121) 3.26, 0.20 4.12 0.01
(2021) 3.28, 0.20 4.42 0.00
(2130) 3.29, 0.21 4.28 0.00
(2241) 3.32, 0.21 4.14 0.00
(1120) 3.34, 0.21 4.21 0.00

Grain Boundaries

Reference for grain boundary energies and properties:
Sigma, Σ
 type
rotation axis rotation angle GB plane Energy, 𝛾GB
(J/m2) 		Work of Separation, Wsep
(J/m2) 		Structure
(CIF)
7 twist [0001] 21.79 (0001) 1.12 4.04

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
559 178 166 0 0 0
178 559 166 0 0 0
166 166 635 0 0 0
0 0 0 181 0 0
0 0 0 0 181 0
0 0 0 0 0 190
Compliance Tensor Sij (10-12Pa-1)
2.1 -0.5 -0.4 0 0 0
-0.5 2.1 -0.4 0 0 0
-0.4 -0.4 1.8 0 0 0
0 0 0 5.5 0 0
0 0 0 0 5.5 0
0 0 0 0 0 5.3
Shear Modulus GV
193 GPa
Bulk Modulus KV
308 GPa
Shear Modulus GR
192 GPa
Bulk Modulus KR
307 GPa
Shear Modulus GVRH
193 GPa
Bulk Modulus KVRH
308 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.24

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -9.273 13.945 17.102 7.618
pack_evans_james -9.273 13.947 1.892 3.875
vinet -9.276 13.934 17.492 5.959
tait -9.274 13.935 1.914 6.038
birch_euler -9.274 13.942 2.150 0.905
pourier_tarantola -9.280 13.928 0.335 2.947
birch_lagrange -9.296 13.938 1.261 6.486
murnaghan -9.270 13.964 1.843 3.713
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr8Ni50Mo15W2 (mp-767372) 0.2753 0.028 4
CrFeCoNi (mp-1012640) 0.1501 0.065 4
CrFeCoNi (mp-1096923) 0.3922 0.193 4
Sm3Er (mp-979614) 0.0155 0.022 2
Ni3S (mp-976881) 0.0119 0.371 2
YZr (mp-971933) 0.0018 0.113 2
PmHo (mp-973796) 0.0145 0.026 2
Mg3Sc (mp-864937) 0.0037 0.005 2
Pr (mp-1059256) 0.0225 0.029 1
Be (mp-87) 0.0036 0.000 1
Os (mp-49) 0.0019 0.000 1
Fe (mp-136) 0.0097 0.098 1
Sc (mp-1057622) 0.0167 0.000 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: Ru_pv
Final Energy/Atom
-9.2744 eV
Corrected Energy
-18.5488 eV
-18.5488 eV = -18.5488 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 76155
  • 54236
  • 44615
  • 650571
  • 602251
  • 52261
  • 650572
  • 52004
  • 650573
  • 650569
  • 650574
  • 650568
  • 650570
  • 43710
  • 426971
  • 40354
  • 53810
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User remarks:
  • Ruthenium

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)