Navigation

HEAS Data Platform · Materials Science Database

La(ReSi)2

Alexandria ALEX

Alex-ID: agm002240302 · Space group: Imma (#74)

Basic Information

Formula
La(ReSi)2
Alex-ID
agm002240302
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
186.06
ų
Cell a
4.1606
Å
Cell b
4.2473
Å
Cell c
10.9400
Å
α angle
101.19
°
β angle
100.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(ReSi)2
Re
4.00 · 40.0%
Si
4.00 · 40.0%
La
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5465
eV/atom
Corrected total energy
-86.8042
eV
Raw total energy
-86.8042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
3.1460
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_186_spg74

Decomposition

La(ReSi)2

Computed at

2018-07-13 21:35:10

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: agm002240302).

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 agm002240302
data_agm002240302
_cell_length_a     4.16059
_cell_length_b     4.24732
_cell_length_c     10.93999
_cell_angle_alpha  101.19015
_cell_angle_beta   100.94816
_cell_angle_gamma  90.00309
_cell_volume       186.06071
_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
  Re1 Re 0.96467 0.20945 0.42215 1.00000
  Re2 Re 0.53932 0.28409 0.57101 1.00000
  Re3 Re 0.04226 0.78715 0.57714 1.00000
  Re4 Re 0.46760 0.71251 0.42828 1.00000
  Si1 Si 0.78170 0.52606 0.05626 1.00000
  Si2 Si 0.22516 0.47054 0.94303 1.00000
  Si3 Si 0.10773 0.35251 0.70819 1.00000
  Si4 Si 0.89919 0.64409 0.29110 1.00000
  La1 La 0.66637 0.91131 0.82563 1.00000
  La2 La 0.34053 0.08527 0.17366 1.00000
Get direct link