material

Y2Si4Mo3

ID:

mp-2932

DOI:

10.17188/1203683


Tags: Molydenum yttrium silicide (3/2/4) Molybdenum yttrium silicide (3/2/4)

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
Unknown
Formation Energy / Atom
-0.668 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
6.29 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
CaF2 (mp-2741) <1 1 1> <0 1 0> 0.011 263.7
SrTiO3 (mp-4651) <1 0 0> <1 0 -1> 0.016 220.0
NdGaO3 (mp-3196) <1 0 1> <0 1 1> 0.020 321.4
GaP (mp-2490) <1 1 1> <0 1 0> 0.030 263.7
MgO (mp-1265) <1 1 1> <1 0 -1> 0.055 220.0
MoS2 (mp-1434) <0 0 1> <1 0 -1> 0.057 220.0
WS2 (mp-224) <0 0 1> <1 0 -1> 0.057 220.0
Mg (mp-153) <0 0 1> <1 0 -1> 0.059 220.0
NaCl (mp-22862) <1 1 1> <0 0 1> 0.079 281.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.079 95.4
CdWO4 (mp-19387) <1 0 0> <1 0 -1> 0.081 220.0
GdScO3 (mp-5690) <0 1 0> <1 1 1> 0.085 88.6
Mg (mp-153) <1 0 1> <1 1 -1> 0.091 281.7
TiO2 (mp-390) <1 1 0> <1 1 -1> 0.094 211.2
Mg (mp-153) <1 1 0> <1 0 1> 0.109 230.8
GaN (mp-804) <1 1 0> <1 0 1> 0.137 230.8
TbScO3 (mp-31119) <1 1 1> <1 1 -1> 0.138 70.4
Te2W (mp-22693) <0 1 1> <1 0 1> 0.139 230.8
CdWO4 (mp-19387) <1 1 1> <1 0 1> 0.178 153.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.185 238.4
YAlO3 (mp-3792) <0 1 0> <1 0 -1> 0.189 275.0
Cu (mp-30) <1 0 0> <1 0 0> 0.197 238.4
SrTiO3 (mp-4651) <1 1 1> <1 1 -1> 0.202 70.4
C (mp-66) <1 0 0> <0 1 0> 0.209 307.7
LiF (mp-1138) <1 0 0> <0 1 0> 0.214 351.7
Bi2Te3 (mp-34202) <0 0 1> <1 0 -1> 0.227 220.0
Mg (mp-153) <1 1 1> <1 0 0> 0.251 238.4
C (mp-48) <0 0 1> <1 1 -1> 0.274 211.2
TbScO3 (mp-31119) <0 1 0> <1 0 -1> 0.275 220.0
MgF2 (mp-1249) <1 0 1> <0 1 1> 0.279 321.4
LiTaO3 (mp-3666) <1 0 0> <1 0 -1> 0.281 220.0
AlN (mp-661) <1 0 1> <0 0 1> 0.282 234.5
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.283 143.0
DyScO3 (mp-31120) <0 1 1> <1 1 -1> 0.292 211.2
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.293 281.4
ZrO2 (mp-2858) <1 0 -1> <1 0 -1> 0.323 110.0
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.324 286.1
Si (mp-149) <1 1 1> <0 1 0> 0.325 263.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.331 187.6
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.335 234.5
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.342 263.7
C (mp-48) <1 0 1> <0 1 0> 0.360 263.7
GdScO3 (mp-5690) <1 1 1> <1 1 -1> 0.373 70.4
WSe2 (mp-1821) <0 0 1> <0 1 1> 0.378 192.8
NdGaO3 (mp-3196) <0 1 1> <1 1 -1> 0.379 211.2
MoSe2 (mp-1634) <0 0 1> <0 1 1> 0.379 192.8
GaAs (mp-2534) <1 1 1> <0 0 1> 0.383 281.4
TiO2 (mp-390) <1 0 1> <0 1 0> 0.385 351.7
TePb (mp-19717) <1 1 1> <1 0 -1> 0.391 220.0
DyScO3 (mp-31120) <0 1 0> <1 0 -1> 0.391 220.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
277 99 95 0 4 0
99 270 92 0 -15 0
95 92 286 0 10 0
0 0 0 98 0 -4
4 -15 10 0 101 0
0 0 0 -4 0 116
Compliance Tensor Sij (10-12Pa-1)
4.4 -1.3 -1.1 0 -0.3 0
-1.3 4.6 -1.1 0 0.8 0
-1.1 -1.1 4.2 0 -0.5 0
0 0 0 10.2 0 0.4
-0.3 0.8 -0.5 0 10.1 0
0 0 0 0.4 0 8.7
Shear Modulus GV
99 GPa
Bulk Modulus KV
156 GPa
Shear Modulus GR
98 GPa
Bulk Modulus KR
156 GPa
Shear Modulus GVRH
98 GPa
Bulk Modulus KVRH
156 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Si Y_sv Mo_pv
Final Energy/Atom
-8.1373 eV
Corrected Energy
-146.4707 eV
-146.4707 eV = -146.4707 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76379
  • 644447

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)