material

YCuSi

ID:

mp-8126

DOI:

10.17188/1307933


Tags: Yttrium copper 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
-0.681 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
5.36 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 30772 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR
* Topological insulator
Split 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
KCl (mp-23193) <1 1 1> <0 0 1> 0.001 283.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.002 283.0
MgO (mp-1265) <1 1 1> <0 0 1> 0.003 283.0
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.007 323.9
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.011 172.7
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.011 193.7
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.011 223.4
BN (mp-984) <0 0 1> <0 0 1> 0.012 104.3
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.012 283.0
AlN (mp-661) <0 0 1> <0 0 1> 0.013 59.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.013 178.8
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.017 249.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.034 59.6
WS2 (mp-224) <1 1 1> <0 0 1> 0.035 238.3
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.053 276.4
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.054 208.6
Cu (mp-30) <1 0 0> <0 0 1> 0.057 104.3
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.062 223.4
Ni (mp-23) <1 1 1> <0 0 1> 0.066 193.7
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.072 297.9
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.072 155.9
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.074 276.4
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.080 223.4
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.082 172.7
C (mp-48) <1 0 1> <0 0 1> 0.086 342.6
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.091 312.8
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.094 108.0
GaP (mp-2490) <1 0 0> <1 0 1> 0.100 276.4
SiC (mp-8062) <1 0 0> <1 0 1> 0.105 310.9
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.112 249.4
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.114 124.7
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.114 223.4
GaN (mp-804) <1 1 1> <1 0 1> 0.125 276.4
BN (mp-984) <1 1 1> <1 1 1> 0.125 168.0
AlN (mp-661) <1 0 0> <1 0 1> 0.128 310.9
GaTe (mp-542812) <1 0 1> <0 0 1> 0.129 297.9
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.131 312.8
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.131 297.9
SiC (mp-7631) <1 0 0> <1 1 0> 0.133 323.9
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.138 276.4
Mg (mp-153) <1 1 1> <1 0 1> 0.144 276.4
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.147 276.4
LaF3 (mp-905) <1 0 0> <1 1 0> 0.148 54.0
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.149 218.2
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.150 104.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.151 193.7
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.153 270.0
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.156 310.9
WS2 (mp-224) <1 1 0> <0 0 1> 0.161 238.3
TiO2 (mp-390) <1 0 0> <1 0 0> 0.170 218.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
205 53 60 0 0 0
53 205 60 0 0 0
60 60 100 0 0 0
0 0 0 62 0 0
0 0 0 0 62 0
0 0 0 0 0 76
Compliance Tensor Sij (10-12Pa-1)
6 -0.6 -3.3 0 0 0
-0.6 6 -3.3 0 0 0
-3.3 -3.3 14 0 0 0
0 0 0 16.1 0 0
0 0 0 0 16.1 0
0 0 0 0 0 13.2
Shear Modulus GV
62 GPa
Bulk Modulus KV
95 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
86 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
90 GPa
Elastic Anisotropy
0.70
Poisson's Ratio
0.23

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaAsAu (mp-3927) 0.0284 0.000 3
DyCuSi (mp-5365) 0.0284 0.000 3
TbCuSi (mp-5514) 0.0026 0.000 3
LaAsPd (mp-11212) 0.0249 0.000 3
GdPPd (mp-1077329) 0.0225 0.000 3
FeB2 (mp-569376) 0.0124 0.213 2
BaAg2 (mp-1241) 0.1176 0.000 2
LuSi2 (mp-1103) 0.1123 0.104 2
ScSi2 (mp-2841) 0.0811 0.187 2
ThNi2 (mp-220) 0.0193 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 Cu_pv Si
Final Energy/Atom
-6.0110 eV
Corrected Energy
-35.9241 eV
Uncorrected energy = -36.0661 eV Composition-based energy adjustment (0.071 eV/atom x 2.0 atoms) = 0.1420 eV Corrected energy = -35.9241 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 30772
Submitted by
User remarks:
  • Yttrium copper 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)