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LaReSi2

Alexandria ALEX

Alex-ID: agm004053970 · Space group: Cm (#8)

Basic Information

Formula
LaReSi2
Alex-ID
agm004053970
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
81.11
ų
Cell a
4.3633
Å
Cell b
4.3633
Å
Cell c
6.6204
Å
α angle
64.40
°
β angle
64.40
°
γ angle
46.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaReSi2
La
1.00 · 25.0%
Re
1.00 · 25.0%
Si
2.00 · 50.0%

Energy & Stability

Energy above hull
0.2710
eV/atom
Formation energy
-0.3315
eV/atom
Corrected total energy
-29.5475
eV
Raw total energy
-29.5475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
1.6401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_4435_spg8

Decomposition

La2Re3Si5 La3Si4 La(ReSi)2

Computed at

2023-02-27 04:35:00.490325

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: agm004053970).

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 agm004053970
data_agm004053970
_cell_length_a     4.36329
_cell_length_b     4.36329
_cell_length_c     6.62043
_cell_angle_alpha  64.40081
_cell_angle_beta   64.40081
_cell_angle_gamma  46.84073
_cell_volume       81.11145
_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 0.53261 0.53261 0.47747 1.00000
  Re1 Re 0.32026 0.32026 0.01780 1.00000
  Si1 Si 0.96949 0.96949 0.14848 1.00000
  Si2 Si 0.67764 0.67764 0.85626 1.00000
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