material

La3Si2

ID:

mp-10162

DOI:

10.17188/1186694


Tags: Lanthanium silicide (3/2) Lanthanum silicide (3/2)

Material Details

Final Magnetic Moment
1.134 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
-0.638 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.001 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
5.62 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
La5Si3 + LaSi
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
P4/mbm [127]
Hall
-P 4 2ab
Point Group
4/mmm
Crystal System
tetragonal

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]
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.012 176.1
Au (mp-81) <1 0 0> <0 0 1> 0.014 314.7
Mg (mp-153) <1 0 1> <1 0 0> 0.016 281.7
SiC (mp-11714) <1 0 0> <1 0 0> 0.018 281.7
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.027 314.7
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.038 62.9
Mg (mp-153) <1 0 0> <0 0 1> 0.040 251.7
Ag (mp-124) <1 0 0> <0 0 1> 0.060 314.7
BaF2 (mp-1029) <1 0 0> <1 1 0> 0.069 199.2
CsI (mp-614603) <1 1 0> <1 0 0> 0.069 176.1
CdS (mp-672) <0 0 1> <1 0 1> 0.072 288.5
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.076 62.9
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.078 62.9
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.081 246.5
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.082 188.8
Te2W (mp-22693) <0 0 1> <1 0 0> 0.082 246.5
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.083 281.7
WS2 (mp-224) <1 1 0> <0 0 1> 0.087 314.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.088 352.2
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.102 216.3
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.108 176.1
CdS (mp-672) <1 0 0> <0 0 1> 0.118 314.7
Ni (mp-23) <1 0 0> <1 0 0> 0.120 246.5
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.121 348.6
ZnO (mp-2133) <1 0 0> <1 1 0> 0.125 348.6
AlN (mp-661) <1 1 0> <1 0 1> 0.130 216.3
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.137 251.7
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.138 62.9
InP (mp-20351) <1 0 0> <0 0 1> 0.139 314.7
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.140 176.1
WS2 (mp-224) <1 1 1> <0 0 1> 0.142 314.7
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.144 281.7
C (mp-66) <1 0 0> <0 0 1> 0.145 62.9
GaN (mp-804) <1 0 0> <0 0 1> 0.146 251.7
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.148 144.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.153 240.8
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.174 316.9
C (mp-66) <1 1 1> <1 1 0> 0.178 199.2
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.179 199.2
ZnTe (mp-2176) <1 1 1> <1 1 0> 0.181 199.2
ZnO (mp-2133) <0 0 1> <1 1 0> 0.184 149.4
InAs (mp-20305) <1 1 1> <1 1 0> 0.184 199.2
GaN (mp-804) <1 0 1> <1 0 0> 0.193 281.7
CdSe (mp-2691) <1 1 1> <1 1 0> 0.203 199.2
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.203 176.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.204 62.9
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.207 246.5
AlN (mp-661) <1 0 1> <1 1 0> 0.211 249.0
CsI (mp-614603) <1 0 0> <0 0 1> 0.216 62.9
GaSb (mp-1156) <1 1 1> <1 1 0> 0.219 199.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
92 35 35 0 0 0
35 102 43 0 0 0
35 43 102 0 0 0
0 0 0 13 0 0
0 0 0 0 38 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
13.3 -3.2 -3.2 0 0 0
-3.2 12.8 -4.3 0 0 0
-3.2 -4.3 12.8 0 0 0
0 0 0 78.1 0 0
0 0 0 0 26.6 0
0 0 0 0 0 26.6
Shear Modulus GV
30 GPa
Bulk Modulus KV
58 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
58 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
58 GPa
Elastic Anisotropy
0.88
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Si La
Final Energy/Atom
-5.7634 eV
Corrected Energy
-57.6338 eV
-57.6338 eV = -57.6338 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44696
  • 641979

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)