Basic Information
Formula
La3Si2
MP-ID
mp-10162
Elements
2
Sites
10
Density
5.5642
g/cm³
Volume
282.25
ų
Cell a
4.4590
Å
Cell b
7.9560
Å
Cell c
7.9560
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mbm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.75 | 5.6258 | 2.4 | (0,1,-1) |
| 15.75 | 5.6258 | 2.4 | (0,1,1) |
| 19.91 | 4.4590 | 4.1 | (1,0,0) |
| 25.03 | 3.5581 | 20.8 | (0,2,-1) |
| 25.03 | 3.5580 | 20.8 | (0,2,1) |
| 25.49 | 3.4945 | 19.2 | (1,1,-1) |
| 25.49 | 3.4945 | 19.2 | (1,1,1) |
| 30.11 | 2.9684 | 100.0 | (1,2,0) |
| 31.81 | 2.8129 | 12.5 | (0,2,-2) |
| 31.81 | 2.8129 | 12.5 | (0,2,2) |
| 32.19 | 2.7812 | 46.4 | (1,2,-1) |
| 32.19 | 2.7812 | 46.4 | (1,2,1) |
| 35.69 | 2.5159 | 25.3 | (0,3,-1) |
| 35.69 | 2.5159 | 25.3 | (0,3,1) |
| 40.46 | 2.2295 | 25.1 | (2,0,0) |
| 40.90 | 2.2066 | 1.7 | (0,3,-2) |
| 40.90 | 2.2066 | 1.7 | (0,3,2) |
| 47.10 | 1.9296 | 9.2 | (0,4,-1) |
| 47.10 | 1.9296 | 9.2 | (0,4,1) |
| 48.17 | 1.8893 | 7.3 | (2,2,-1) |
| 48.17 | 1.8893 | 7.3 | (2,2,1) |
| 48.55 | 1.8753 | 1.3 | (0,3,-3) |
| 48.55 | 1.8753 | 1.3 | (0,3,3) |
| 50.23 | 1.8165 | 6.6 | (1,4,0) |
Energy Properties
Formation Energy/atom
-0.70942
eV/atom
Energy/atom
-22.06580
eV/atom
Energy above Hull
0.0030
eV/atom
Uncorrected Energy
-22.0658
eV/atom
Volume/atom
28.23
ų
c/a Ratio
1.7843
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.8629
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.006600
μB/ų
Elastic Properties
KVRH
58.118
GPa
GVRH
26.178
GPa
Young's Modulus E
68.282
GPa
Poisson Ratio ν
0.304
Pugh Ratio K/G
2.220
Vickers Hardness Est.
2.312
GPa
Ductility
Brittle
Anisotropy
1.001
Lame λ
40.666
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
La · 0.600
Element Family
Lanthanide
Solute Fraction
0.400
Interstitial Fraction
0.400
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.0010
Homogeneous Poisson ν
0.3040
Debye Temperature
237.0
K
Sound Velocity
2,424.1
m/s
Homogeneity
0.3040
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10162
Reference Citation
The crystal structure and related material properties of La3Si2 were obtained from the Materials Project database (MP-ID: mp-10162, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_La3Si2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45903412
_cell_length_b 7.95603333
_cell_length_c 7.95603333
_cell_angle_alpha 90.00024140
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Si2
_chemical_formula_sum 'La6 Si4'
_cell_volume 282.25002119
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.67594789 0.82405211 1.0
La La1 1 0.50000000 0.82405211 0.32405211 1.0
La La2 1 0.50000000 0.32405211 0.17594789 1.0
La La3 1 0.50000000 0.17594789 0.67594789 1.0
La La4 1 -0.00000000 0.50000000 0.50000000 1.0
La La5 1 -0.00000000 0.00000000 -0.00000000 1.0
Si Si6 1 0.00000000 0.60904693 0.10904693 1.0
Si Si7 1 -0.00000000 0.89095407 0.60904593 1.0
Si Si8 1 0.00000000 0.10904593 0.39095407 1.0
Si Si9 1 -0.00000000 0.39095307 0.89095307 1.0
