material

Y2Co3Si5

ID:

mp-20618

DOI:

10.17188/1195752


Tags: High pressure experimental phase Cobalt silicon yttrium (3/5/2)

Material Details

Final Magnetic Moment
-0.012 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.769 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
5.52 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
Ibam [72]
Hall
-I 2 2c
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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 1 1> <0 0 1> 0.011 158.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.013 52.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.013 52.8
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.017 264.2
Mg (mp-153) <0 0 1> <0 0 1> 0.020 52.8
LaF3 (mp-905) <0 0 1> <0 0 1> 0.024 317.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.029 317.1
GdScO3 (mp-5690) <0 1 1> <0 1 1> 0.033 163.7
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.053 264.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.056 105.7
GaTe (mp-542812) <1 0 0> <0 0 1> 0.070 317.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.073 158.5
WS2 (mp-224) <1 1 0> <0 0 1> 0.076 158.5
GaN (mp-804) <1 1 0> <0 0 1> 0.076 264.2
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.077 264.2
Au (mp-81) <1 0 0> <0 1 0> 0.096 312.6
Te2W (mp-22693) <0 0 1> <0 1 0> 0.104 312.6
Ag (mp-124) <1 0 0> <0 1 0> 0.105 312.6
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.107 264.2
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.116 52.8
CsI (mp-614603) <1 1 1> <0 0 1> 0.125 105.7
Si (mp-149) <1 0 0> <0 0 1> 0.131 211.4
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.138 211.4
TbScO3 (mp-31119) <0 1 1> <0 1 1> 0.138 163.7
PbSe (mp-2201) <1 0 0> <0 1 0> 0.143 312.6
GaN (mp-804) <0 0 1> <1 0 0> 0.144 107.5
Mg (mp-153) <1 1 0> <0 0 1> 0.150 264.2
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.151 62.5
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.155 52.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.156 215.0
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.158 312.6
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.165 124.3
GaSb (mp-1156) <1 0 0> <0 1 0> 0.176 312.6
AlN (mp-661) <1 0 1> <1 0 0> 0.179 107.5
CdS (mp-672) <0 0 1> <0 0 1> 0.180 105.7
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.183 264.2
CsI (mp-614603) <1 0 0> <1 1 0> 0.183 124.3
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.184 187.6
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.187 52.8
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.204 105.7
InP (mp-20351) <1 1 1> <0 1 1> 0.204 245.6
CdSe (mp-2691) <1 0 0> <0 1 0> 0.208 312.6
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.209 250.1
InSb (mp-20012) <1 0 0> <0 0 1> 0.211 264.2
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.211 264.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.213 264.2
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.215 62.5
ZrO2 (mp-2858) <1 1 1> <0 1 0> 0.220 312.6
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.221 312.6
ZnO (mp-2133) <1 0 1> <0 1 0> 0.228 312.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
238 118 75 0 0 0
118 211 113 0 0 -0
75 113 203 0 0 0
0 0 0 95 0 0
0 0 0 0 20 0
0 -0 0 0 0 98
Compliance Tensor Sij (10-12Pa-1)
5.9 -3.1 -0.5 0 0 0
-3.1 8.3 -3.5 0 0 0
-0.5 -3.5 7.1 0 0 0
0 0 0 10.5 0 0
0 0 0 0 50.4 0
0 0 0 0 0 10.2
Shear Modulus GV
66 GPa
Bulk Modulus KV
140 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
139 GPa
Shear Modulus GVRH
56 GPa
Bulk Modulus KVRH
140 GPa
Elastic Anisotropy
2.15
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na3As7 (mp-30233) 0.7398 0.000 2
VCl4 (mp-865511) 0.7145 0.049 2
Nd2Ge5Rh3 (mp-18678) 0.1593 0.000 3
Pr2Ge5Rh3 (mp-975634) 0.1850 0.000 3
Ho2Co3Si5 (mp-977345) 0.0409 0.000 3
Tm2Co3Si5 (mp-971855) 0.0665 0.000 3
La2Ge5Rh3 (mp-18055) 0.1331 0.000 3
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: Si Co Y_sv
Final Energy/Atom
-6.9065 eV
Corrected Energy
-138.1309 eV
-138.1309 eV = -138.1309 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 60757
Submitted by
User remarks:
  • High pressure experimental phase
  • Cobalt silicon yttrium (3/5/2)

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)