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La4ReSn

Alexandria ALEX

Alex-ID: agm005805201 · Space group: C2/c (#15)

Basic Information

Formula
La4ReSn
Alex-ID
agm005805201
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
379.78
ų
Cell a
6.3729
Å
Cell b
8.3693
Å
Cell c
8.3693
Å
α angle
114.88
°
β angle
100.76
°
γ angle
100.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4ReSn
La
8.00 · 66.7%
Re
2.00 · 16.7%
Sn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-0.2806
eV/atom
Corrected total energy
-75.6887
eV
Raw total energy
-75.6887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0609
eV
DOS at Fermi level
13.4600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_180_spg2

Decomposition

La3Sn La Re

Computed at

2023-07-31 11:22:21.446800

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: agm005805201).

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 agm005805201
data_agm005805201
_cell_length_a     6.37288
_cell_length_b     8.36928
_cell_length_c     8.36928
_cell_angle_alpha  114.88371
_cell_angle_beta   100.76379
_cell_angle_gamma  100.76380
_cell_volume       379.77967
_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 0.86922 0.64459 0.78981 1.00000
  La2 La 0.05533 0.94084 0.27949 1.00000
  La3 La 0.63078 0.21019 0.35541 1.00000
  La4 La 0.44467 0.72051 0.05916 1.00000
  La5 La 0.55533 0.27949 0.94084 1.00000
  La6 La 0.36922 0.78981 0.64459 1.00000
  La7 La 0.94467 0.05916 0.72051 1.00000
  La8 La 0.13078 0.35541 0.21019 1.00000
  Re1 Re 0.25000 0.00130 0.99870 1.00000
  Re2 Re 0.75000 0.99870 0.00130 1.00000
  Sn1 Sn 0.75000 0.62430 0.37570 1.00000
  Sn2 Sn 0.25000 0.37570 0.62430 1.00000
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