material

Y(CoSi)2

ID:

mp-5129

DOI:

10.17188/1263093


Tags: Yttrium cobalt silicide (1/2/2) Cobalt yttrium silicide (2/1/2)

Material Details

Final Magnetic Moment
0.002 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
-0.832 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
5.93 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 53088 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point 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]
CdS (mp-672) <1 0 1> <1 0 1> 0.003 163.3
GaN (mp-804) <1 1 1> <1 1 0> 0.014 214.6
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.019 151.8
GaP (mp-2490) <1 0 0> <0 0 1> 0.026 30.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.030 196.0
Si (mp-149) <1 0 0> <0 0 1> 0.050 30.1
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.052 135.7
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.054 211.0
Si (mp-149) <1 1 0> <0 0 1> 0.055 211.0
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.056 30.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.056 120.6
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.056 316.5
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.060 256.3
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.061 256.3
Te2W (mp-22693) <0 1 0> <1 0 1> 0.062 163.3
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.068 30.1
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.068 53.7
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.072 53.7
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.080 113.8
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.082 285.8
WS2 (mp-224) <1 0 1> <1 1 0> 0.084 321.9
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.093 150.7
SiC (mp-7631) <1 0 1> <0 0 1> 0.094 241.2
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.112 196.0
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.130 241.2
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.143 107.3
InAs (mp-20305) <1 0 0> <0 0 1> 0.153 75.4
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.157 285.8
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.158 161.0
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.159 222.9
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.171 180.9
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.175 60.3
Mg (mp-153) <1 1 1> <1 1 0> 0.176 214.6
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.178 75.4
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.195 135.7
AlN (mp-661) <1 0 0> <1 1 1> 0.199 278.7
GaN (mp-804) <1 0 0> <1 0 0> 0.203 151.8
WS2 (mp-224) <1 0 0> <1 1 0> 0.215 321.9
Al (mp-134) <1 1 0> <0 0 1> 0.216 256.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.219 135.7
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.228 135.7
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.228 285.8
Mg (mp-153) <1 1 0> <1 0 1> 0.229 285.8
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.239 53.7
AlN (mp-661) <1 1 1> <0 0 1> 0.250 226.1
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.252 265.6
GaP (mp-2490) <1 1 0> <0 0 1> 0.253 211.0
SiC (mp-8062) <1 0 0> <0 0 1> 0.253 75.4
GdScO3 (mp-5690) <1 1 1> <1 1 0> 0.254 214.6
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.258 53.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
251 90 98 0 0 0
90 251 98 0 0 0
98 98 231 0 0 0
0 0 0 108 0 0
0 0 0 0 108 0
0 0 0 0 0 109
Compliance Tensor Sij (10-12Pa-1)
5.1 -1.2 -1.7 0 0 0
-1.2 5.1 -1.7 0 0 0
-1.7 -1.7 5.7 0 0 0
0 0 0 9.3 0 0
0 0 0 0 9.3 0
0 0 0 0 0 9.2
Shear Modulus GV
95 GPa
Bulk Modulus KV
145 GPa
Shear Modulus GR
91 GPa
Bulk Modulus KR
145 GPa
Shear Modulus GVRH
93 GPa
Bulk Modulus KVRH
145 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Er(CoSi)2 (mp-3239) 0.0276 0.000 3
Ho(CoSi)2 (mp-5835) 0.0184 0.000 3
Gd(CoSi)2 (mp-542985) 0.0198 0.000 3
Dy(CoSi)2 (mp-5976) 0.0078 0.000 3
Tb(CoSi)2 (mp-3292) 0.0047 0.000 3
La3Cu4(P2O)2 (mp-6309) 0.5180 0.000 4
CaGa4 (mp-1976) 0.2542 0.000 2
SrAl4 (mp-2775) 0.2075 0.000 2
SrGa4 (mp-1827) 0.2566 0.000 2
BaAl4 (mp-1903) 0.1533 0.000 2
BaIn4 (mp-22687) 0.2543 0.000 2
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: Y_sv Co Si
Final Energy/Atom
-7.1381 eV
Corrected Energy
-35.5486 eV
Uncorrected energy = -35.6906 eV Composition-based energy adjustment (0.071 eV/atom x 2.0 atoms) = 0.1420 eV Corrected energy = -35.5486 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53088
  • 427109
  • 625128
Submitted by
User remarks:
  • Cobalt yttrium silicide (2/1/2)

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)