material

LaSi
ID:

mp-1860
DOI:

10.17188/1193265

Tags: High pressure experimental phase Lanthanum silicide (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
Non-magnetic
Formation Energy / Atom
-0.732 eV

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

Energy Above Hull / Atom
0.013 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
5.41 g/cm3

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

Decomposes To
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
Pnma [62]
Hall
-P 2ac 2n
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]
MgO (mp-1265) <1 1 1> <0 1 1> 0.012 125.0
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.012 33.9
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.018 184.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.019 97.0
CdS (mp-672) <0 0 1> <1 1 0> 0.022 61.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.027 72.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.032 48.5
LiTaO3 (mp-3666) <1 0 0> <0 1 1> 0.033 291.7
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.040 194.0
TiO2 (mp-390) <1 0 1> <1 1 1> 0.042 198.0
MgO (mp-1265) <1 1 0> <1 0 0> 0.044 51.2
Cu (mp-30) <1 1 0> <1 1 0> 0.050 184.1
PbS (mp-21276) <1 1 0> <1 0 0> 0.056 51.2
Ga2O3 (mp-886) <1 1 -1> <0 0 1> 0.062 242.5
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.063 237.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.065 61.4
NaCl (mp-22862) <1 1 1> <0 1 1> 0.066 166.7
Al (mp-134) <1 0 0> <0 0 1> 0.067 48.5
PbS (mp-21276) <1 0 0> <0 0 1> 0.072 72.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.073 48.5
ZnO (mp-2133) <1 1 0> <0 1 0> 0.088 271.1
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.091 363.8
Te2W (mp-22693) <0 0 1> <1 1 1> 0.097 66.0
LiNbO3 (mp-3731) <1 0 0> <0 1 1> 0.098 291.7
AlN (mp-661) <1 0 0> <0 1 0> 0.100 203.3
WS2 (mp-224) <0 0 1> <1 0 1> 0.102 283.1
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.102 283.1
GaN (mp-804) <0 0 1> <0 1 0> 0.103 135.5
C (mp-66) <1 1 1> <0 0 1> 0.106 266.8
C (mp-66) <1 0 0> <0 0 1> 0.109 194.0
ZnO (mp-2133) <1 1 1> <1 0 1> 0.112 283.1
LaF3 (mp-905) <0 0 1> <1 1 0> 0.112 184.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.113 266.8
Fe3O4 (mp-19306) <1 1 0> <0 1 0> 0.122 101.6
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.127 218.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.135 218.3
Mg (mp-153) <0 0 1> <1 0 1> 0.135 283.1
NaCl (mp-22862) <1 1 0> <0 1 0> 0.140 135.5
Ni (mp-23) <1 0 0> <1 0 0> 0.160 255.9
CdS (mp-672) <1 1 0> <1 1 0> 0.171 245.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.172 291.0
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.173 218.3
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.176 194.0
GaN (mp-804) <1 0 0> <1 1 0> 0.178 306.9
YAlO3 (mp-3792) <0 1 1> <0 1 1> 0.182 291.7
C (mp-48) <0 0 1> <0 1 0> 0.185 169.4
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.188 153.5
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.194 204.7
Ni (mp-23) <1 1 1> <0 1 0> 0.203 169.4
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.205 67.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
126 46 32 0 0 0
46 113 51 0 0 0
32 51 120 0 0 0
0 0 0 59 0 0
0 0 0 0 37 0
0 0 0 0 0 37
Compliance Tensor Sij (10-12Pa-1)
9.4 -3.4 -1 0 0 0
-3.4 12.1 -4.2 0 0 0
-1 -4.2 10.4 0 0 0
0 0 0 17 0 0
0 0 0 0 27.3 0
0 0 0 0 0 27.4
Shear Modulus GV
42 GPa
Bulk Modulus KV
69 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
69 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
69 GPa
Elastic Anisotropy
0.26
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Hf2NiP (mp-5918) 0.4785 0.000 3
Zr2CoP (mp-29152) 0.5344 0.000 3
Zr2NiP (mp-29153) 0.4693 0.000 3
Hf2CoP (mp-29154) 0.5411 0.000 3
SrCa2In2Ge (mp-619206) 0.6068 0.105 4
PrSi (mp-9968) 0.0893 0.000 2
NdSi (mp-9967) 0.1231 0.000 2
SmSi (mp-1025489) 0.2026 0.000 2
CeSi (mp-21115) 0.1130 0.000 2
EuSi (mp-21279) 0.1229 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: Si La
Final Energy/Atom
-5.9188 eV
Corrected Energy
-47.3508 eV
-47.3508 eV = -47.3508 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 14385
  • 641960
  • 423625
  • 656566
  • 641972
  • 30569
Submitted by
User remarks:
  • High pressure experimental phase
  • Lanthanum silicide (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)