mp-569815: Si2Ru (orthorhombic, Cmce, 64)

material

Si₂Ru

ID:

mp-569815

DOI:

10.17188/1275278

Electronic Structure
X-Ray Diffraction
X-Ray Absorption
Substrates
Elasticity
Dielectric Properties
Similar Structures
Calculation Summary
Provenance/Citation

Tags: Ruthenium silicide (1/2) - beta

Material Details

Final Magnetic Moment 0.000 μ_B 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 -0.545 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 6.12 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Stable
Band Gap 0.482 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 Cmce [64]
Hall -C 2bc 2
Point Group mmm
Crystal System orthorhombic

Electronic Structure

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:

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.

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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]
LaAlO₃ (mp-2920)	<1 0 0>	<0 1 1>	0.054	213.1
MgAl₂O₄ (mp-3536)	<1 0 0>	<0 1 0>	0.082	66.9
LiF (mp-1138)	<1 0 0>	<0 1 0>	0.088	66.9
CeO₂ (mp-20194)	<1 0 0>	<0 1 0>	0.088	267.7
Si (mp-149)	<1 0 0>	<0 1 0>	0.092	267.7
Ge (mp-32)	<1 0 0>	<0 1 0>	0.135	66.9
LiGaO₂ (mp-5854)	<1 0 1>	<0 1 0>	0.153	133.9
LiAlO₂ (mp-3427)	<1 1 1>	<0 1 0>	0.181	267.7
GdScO₃ (mp-5690)	<0 1 0>	<0 1 0>	0.184	133.9
C (mp-48)	<1 0 0>	<0 1 1>	0.204	213.1
GaAs (mp-2534)	<1 0 0>	<0 1 0>	0.219	66.9
SiC (mp-11714)	<1 0 0>	<0 0 1>	0.237	248.7
CdWO₄ (mp-19387)	<0 0 1>	<0 0 1>	0.270	248.7
LiAlO₂ (mp-3427)	<1 0 0>	<0 0 1>	0.275	165.8
ZnSe (mp-1190)	<1 0 0>	<0 1 0>	0.288	66.9
TiO₂ (mp-390)	<1 1 1>	<0 0 1>	0.303	165.8
SiC (mp-11714)	<1 1 0>	<0 0 1>	0.309	165.8
TeO₂ (mp-2125)	<1 1 0>	<0 1 0>	0.312	200.8
BaTiO₃ (mp-5986)	<0 0 1>	<0 1 0>	0.315	267.7
TbScO₃ (mp-31119)	<0 1 0>	<0 1 0>	0.369	133.9
Mg (mp-153)	<1 1 1>	<0 1 0>	0.379	267.7
GaP (mp-2490)	<1 0 0>	<0 1 0>	0.387	267.7
Ag (mp-124)	<1 1 1>	<1 0 1>	0.414	118.0
LiAlO₂ (mp-3427)	<0 0 1>	<0 1 0>	0.477	133.9
CaF₂ (mp-2741)	<1 0 0>	<0 1 0>	0.521	267.7
DyScO₃ (mp-31120)	<0 1 0>	<0 1 0>	0.534	133.9
ZnO (mp-2133)	<1 0 0>	<0 1 0>	0.561	267.7
CdWO₄ (mp-19387)	<1 0 0>	<0 0 1>	0.580	248.7
LiF (mp-1138)	<1 1 1>	<1 0 1>	0.587	118.0
AlN (mp-661)	<1 0 1>	<0 1 0>	0.591	200.8
Au (mp-81)	<1 1 1>	<1 0 1>	0.617	118.0
YVO₄ (mp-19133)	<0 0 1>	<0 1 0>	0.640	267.7
GaN (mp-804)	<1 1 1>	<0 1 0>	0.661	267.7
MgO (mp-1265)	<1 1 1>	<0 0 1>	0.684	248.7
CdS (mp-672)	<1 1 1>	<0 1 0>	0.713	267.7
C (mp-66)	<1 1 0>	<0 0 1>	0.726	248.7
Al₂O₃ (mp-1143)	<1 1 0>	<0 1 1>	0.744	106.5
Bi₂Se₃ (mp-541837)	<1 0 0>	<1 0 0>	0.787	251.8
AlN (mp-661)	<1 0 0>	<0 0 1>	0.795	248.7
TiO₂ (mp-390)	<1 0 1>	<1 0 1>	0.820	118.0
ZrO₂ (mp-2858)	<0 0 1>	<0 1 0>	0.828	133.9
BaTiO₃ (mp-5986)	<1 0 0>	<0 1 0>	0.847	66.9
CdWO₄ (mp-19387)	<0 1 0>	<0 1 0>	0.876	133.9
SrTiO₃ (mp-4651)	<1 0 0>	<0 1 0>	0.877	133.9
GaTe (mp-542812)	<1 0 1>	<0 1 0>	0.892	200.8
Te₂Mo (mp-602)	<0 0 1>	<1 0 0>	0.905	251.8
Ni (mp-23)	<1 0 0>	<0 0 1>	0.940	248.7
InP (mp-20351)	<1 1 0>	<0 1 0>	0.995	200.8
NaCl (mp-22862)	<1 0 0>	<0 1 0>	1.049	66.9
GdScO₃ (mp-5690)	<0 1 1>	<0 0 1>	1.133	165.8

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
338	103	121	0	0	0
103	283	127	0	0	0
121	127	348	0	0	0
0	0	0	122	0	0
0	0	0	0	102	0
0	0	0	0	0	114

Compliance Tensor Sij (10^-12Pa^-1)
3.6	-0.9	-0.9	0	0	0
-0.9	4.4	-1.3	0	0	0
-0.9	-1.3	3.7	0	0	0
0	0	0	8.2	0	0
0	0	0	0	9.8	0
0	0	0	0	0	8.8

Shear Modulus G_V 109 GPa	Bulk Modulus K_V 186 GPa
Shear Modulus G_R 108 GPa	Bulk Modulus K_R 184 GPa
Shear Modulus G_VRH 108 GPa	Bulk Modulus K_VRH 185 GPa
Elastic Anisotropy 0.07	Poisson's Ratio 0.25

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
20.52	0.00	0.00
0.00	19.27	0.00
0.00	0.00	20.57

Dielectric Tensor ε_ij (total)
38.79	0.00	0.00
0.00	37.70	0.00
0.00	0.00	37.57

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

20.12

Polycrystalline dielectric constant ε_poly
(total)

38.02

Refractive Index n

4.49

Potentially ferroelectric?

Unknown

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
TlSbTe₂ (mp-634989)	0.7028	0.352	3
FeSiGe (mp-640075)	0.1979	0.148	3
FeSiGe (mp-640080)	0.3195	0.165	3
FeGe₂ (mp-640708)	0.3684	0.039	2
Ce₃Pd₅ (mp-1025404)	0.5658	0.000	2
Ga₂Pt (mp-571406)	0.4806	0.009	2
FeSi₂ (mp-1714)	0.2045	0.000	2
Si₂Os (mp-17123)	0.0447	0.000	2

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: 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: Si Ru_pv	Final Energy/Atom -7.2521 eV
Corrected Energy -174.0497 eV How do we arrive at this value? -174.0497 eV = -174.0497 eV (uncorrected energy) Definitions of corrections

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

154012

Submitted by

Materials Project

User remarks:

Ruthenium silicide (1/2) - beta

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)

Stiffness Tensor Cij (GPa)
338	103	121	0	0	0
103	283	127	0	0	0
121	127	348	0	0	0
0	0	0	122	0	0
0	0	0	0	102	0
0	0	0	0	0	114

Stiffness Tensor Cij (GPa)
338	103	121	0	0	0
103	283	127	0	0	0
121	127	348	0	0	0
0	0	0	122	0	0
0	0	0	0	102	0
0	0	0	0	0	114

material

Si2Ru

ID:

mp-569815

DOI:

10.17188/1275278

BibTeX Citation

Material Details

Final Magnetic Moment

Magnetic Ordering

Formation Energy / Atom

Energy Above Hull / Atom

Density

Decomposes To

Band Gap

Space Group

Hermann Mauguin

Hall

Point Group

Crystal System

Electronic Structure

Band Structure and Density of States

X-Ray Diffraction

X-Ray Absorption Spectra

Substrates

Elasticity

Stiffness Tensor Cij (GPa)

Compliance Tensor Sij (10-12Pa-1)

Shear Modulus GV

Bulk Modulus KV

Shear Modulus GR

Bulk Modulus KR

Shear Modulus GVRH

Bulk Modulus KVRH

Elastic Anisotropy

Poisson's Ratio

Dielectric Properties

Dielectric Tensor εij∞ (electronic contribution)

Dielectric Tensor εij (total)

Polycrystalline dielectric constant εpoly∞ (electronic contribution)

Polycrystalline dielectric constant εpoly (total)

Refractive Index n

Potentially ferroelectric?

Similar Structures

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

MPRelaxSet Potcar Correction

MP Gas Correction

MP Anion Correction

MP Advanced Correction

Detailed input parameters and outputs for all calculations

JSON History

BibTex Citation

ICSD IDs

Submitted by

User remarks:

Si₂Ru

Compliance Tensor Sij (10^-12Pa^-1)

Shear Modulus G_V

Bulk Modulus K_V

Shear Modulus G_R

Bulk Modulus K_R

Shear Modulus G_VRH

Bulk Modulus K_VRH

Dielectric Tensor ε_ij^∞ (electronic contribution)

Dielectric Tensor ε_ij (total)

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

Polycrystalline dielectric constant ε_poly
(total)

Stiffness Tensor Cij (GPa)
338	103	121	0	0	0
103	283	127	0	0	0
121	127	348	0	0	0
0	0	0	122	0	0
0	0	0	0	102	0
0	0	0	0	0	114