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La3Zn3Si

Alexandria ALEX

Alex-ID: agm005963896 · Space group: Imm2 (#44)

Basic Information

Formula
La3Zn3Si
Alex-ID
agm005963896
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
179.33
ų
Cell a
4.3227
Å
Cell b
4.1903
Å
Cell c
10.3481
Å
α angle
101.68
°
β angle
102.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Zn3Si
La
3.00 · 42.9%
Zn
3.00 · 42.9%
Si
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0628
eV/atom
Formation energy
-0.4018
eV/atom
Corrected total energy
-26.8526
eV
Raw total energy
-26.8526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.5001
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

AB3C3_599_spg44

Decomposition

La5Si3 LaZn2 LaSi

Computed at

2023-08-06 17:50:56.848027

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005963896).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005963896
data_agm005963896
_cell_length_a     4.32268
_cell_length_b     4.19031
_cell_length_c     10.34814
_cell_angle_alpha  101.68124
_cell_angle_beta   102.05572
_cell_angle_gamma  90.00000
_cell_volume       179.33418
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.31743 0.81743 0.63486 1.00000
  La2 La 0.68809 0.18809 0.37619 1.00000
  La3 La 0.99343 0.99343 0.98686 1.00000
  Zn1 Zn 0.13554 0.63554 0.27108 1.00000
  Zn2 Zn 0.86544 0.36544 0.73088 1.00000
  Zn3 Zn 0.56278 0.56278 0.12556 1.00000
  Si1 Si 0.43729 0.43729 0.87457 1.00000
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