material

LaSi2

ID:

mp-2062

DOI:

10.17188/1195754


Tags: Lanthanum silicide (1/2) Lanthanum silicon (1/2) Lanthanum disilicide

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
4.96 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
I41/amd [141]
Hall
I 4bw 2bw 1bw
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]
Cu (mp-30) <1 0 0> <0 0 1> 0.000 170.0
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.003 245.6
GaP (mp-2490) <1 0 0> <0 0 1> 0.005 151.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.007 207.8
Mg (mp-153) <1 1 1> <0 0 1> 0.008 151.1
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.008 240.2
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.010 314.7
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.014 245.6
CsI (mp-614603) <1 0 0> <0 0 1> 0.020 245.6
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.020 264.5
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.024 151.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.025 151.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.038 132.2
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.038 94.4
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.039 226.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.040 132.2
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.052 151.1
CdS (mp-672) <1 1 0> <1 0 0> 0.052 300.2
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.056 151.1
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.058 120.1
Si (mp-149) <1 0 0> <0 0 1> 0.058 151.1
BN (mp-984) <0 0 1> <0 0 1> 0.059 132.2
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.063 151.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.069 37.8
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.071 283.3
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.072 245.6
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.082 37.8
CdS (mp-672) <1 1 1> <1 0 1> 0.083 314.7
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.090 251.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.091 151.1
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.093 283.3
TePb (mp-19717) <1 0 0> <0 0 1> 0.110 170.0
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.111 245.6
Ni (mp-23) <1 1 1> <0 0 1> 0.111 151.1
Ni (mp-23) <1 1 0> <0 0 1> 0.117 264.5
SiC (mp-7631) <1 0 0> <0 0 1> 0.119 94.4
SiC (mp-8062) <1 0 0> <0 0 1> 0.125 18.9
TiO2 (mp-390) <1 0 1> <0 0 1> 0.129 321.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.130 245.6
GaN (mp-804) <1 1 1> <0 0 1> 0.131 151.1
BN (mp-984) <1 0 1> <0 0 1> 0.138 302.2
BN (mp-984) <1 1 0> <0 0 1> 0.152 132.2
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.154 283.3
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.160 251.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.176 170.0
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.191 358.9
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.198 254.8
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.211 261.0
SiC (mp-11714) <1 0 0> <0 0 1> 0.245 245.6
ZnO (mp-2133) <1 0 0> <0 0 1> 0.246 188.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
116 39 68 0 0 0
39 116 68 0 0 0
68 68 127 0 0 0
0 0 0 40 0 0
0 0 0 0 40 0
0 0 0 0 0 45
Compliance Tensor Sij (10-12Pa-1)
12.5 -0.5 -6.4 0 0 0
-0.5 12.5 -6.4 0 0 0
-6.4 -6.4 14.7 0 0 0
0 0 0 25.1 0 0
0 0 0 0 25.1 0
0 0 0 0 0 22.4
Shear Modulus GV
37 GPa
Bulk Modulus KV
79 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
76 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
78 GPa
Elastic Anisotropy
0.36
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: Si La
Final Energy/Atom
-5.9273 eV
Corrected Energy
-35.5638 eV
-35.5638 eV = -35.5638 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 174010
  • 78028
  • 641982
  • 25663

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)