material

TiSiRu
ID:

mp-11560
DOI:

10.17188/1188065

Tags: Ruthenium titanium silicide (1/1/1)

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
NM
Formation Energy / Atom
-0.880 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
6.83 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
Ima2 [46]
Hall
I 2 2a
Point Group
mm2
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 52090 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of 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]
WS2 (mp-224) <1 0 0> <1 0 0> 0.024 318.3
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.044 230.4
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 0.054 145.7
GaN (mp-804) <0 0 1> <1 1 0> 0.057 107.9
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.075 230.4
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.077 107.9
C (mp-66) <1 1 0> <0 0 1> 0.084 322.5
AlN (mp-661) <0 0 1> <0 1 0> 0.086 218.5
C (mp-66) <1 0 0> <0 0 1> 0.109 230.4
Mg (mp-153) <0 0 1> <0 0 1> 0.114 184.3
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.119 107.9
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.137 238.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.142 184.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.143 184.3
TePb (mp-19717) <1 0 0> <0 1 1> 0.228 86.2
SiC (mp-8062) <1 0 0> <0 1 1> 0.232 172.4
ZnO (mp-2133) <1 0 0> <0 0 1> 0.233 138.2
BN (mp-984) <1 1 1> <1 0 0> 0.240 238.7
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.253 86.2
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.264 230.4
MoS2 (mp-1434) <1 1 0> <1 0 0> 0.296 238.7
SiC (mp-11714) <1 1 0> <1 0 1> 0.328 275.9
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.330 230.4
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.332 322.5
TePb (mp-19717) <1 1 0> <0 0 1> 0.341 184.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.349 322.5
ZnO (mp-2133) <1 1 0> <1 0 0> 0.351 238.7
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.358 138.2
KCl (mp-23193) <1 0 0> <0 1 0> 0.399 291.3
Cu (mp-30) <1 0 0> <0 1 1> 0.417 172.4
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.431 138.2
Ni (mp-23) <1 1 0> <0 0 1> 0.433 138.2
Te2W (mp-22693) <0 1 0> <0 0 1> 0.443 322.5
Ag (mp-124) <1 0 0> <0 0 1> 0.450 322.5
TiO2 (mp-390) <0 0 1> <1 1 0> 0.452 215.7
CsI (mp-614603) <1 1 1> <0 1 0> 0.464 218.5
LaF3 (mp-905) <1 0 0> <1 0 0> 0.468 159.2
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.478 230.4
LaF3 (mp-905) <1 0 1> <0 0 1> 0.481 138.2
C (mp-48) <0 0 1> <0 0 1> 0.481 322.5
GaN (mp-804) <1 1 0> <1 0 0> 0.484 238.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.519 322.5
AlN (mp-661) <1 1 1> <0 0 1> 0.523 230.4
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.528 322.5
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.530 138.2
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.541 46.1
CdTe (mp-406) <1 1 0> <0 0 1> 0.548 184.3
GaSe (mp-1943) <1 1 0> <0 0 1> 0.556 230.4
WS2 (mp-224) <1 1 1> <0 0 1> 0.558 322.5
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.567 138.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
280 143 151 0 0 0
143 346 131 0 0 0
151 131 352 0 0 0
0 0 0 105 0 0
0 0 0 0 116 0
0 0 0 0 0 118
Compliance Tensor Sij (10-12Pa-1)
5.3 -1.5 -1.7 0 0 0
-1.5 3.8 -0.8 0 0 0
-1.7 -0.8 3.8 0 0 0
0 0 0 9.6 0 0
0 0 0 0 8.6 0
0 0 0 0 0 8.4
Shear Modulus GV
105 GPa
Bulk Modulus KV
203 GPa
Shear Modulus GR
102 GPa
Bulk Modulus KR
201 GPa
Shear Modulus GVRH
103 GPa
Bulk Modulus KVRH
202 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiFeSi (mp-8648) 0.1707 0.000 3
ZrGeRu (mp-637736) 0.2061 0.000 3
MnGeRh (mp-18649) 0.2711 0.039 3
PrZnRh (mp-607715) 0.5521 0.000 3
Na3InBi2 (mp-580161) 0.5611 0.000 3
Mg3Al9FeSi5 (mp-7062) 0.6331 0.006 4
K2BaCdSb2 (mp-863761) 0.6669 0.000 4
K2SrCdSb2 (mp-863758) 0.6576 0.000 4
Sr2LiInGe2 (mp-571617) 0.6838 0.000 4
U3Al3NiRu2 (mp-1080528) 0.6753 0.088 4
USe2 (mp-8591) 0.6142 0.032 2
Mg4Si3 (mp-1074320) 0.5820 0.223 2
Mg2Si (mp-1074700) 0.6098 0.162 2
Hf3Sb (mp-15964) 0.5887 0.000 2
US2 (mp-2849) 0.6145 0.091 2
Rb (mp-640416) 0.7357 0.057 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: Ti_pv Si Ru_pv
Final Energy/Atom
-8.4117 eV
Corrected Energy
-151.4111 eV
-151.4111 eV = -151.4111 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 105924
  • 52090
Submitted by
User remarks:
  • Ruthenium titanium silicide (1/1/1)

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)