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LaCe7Sn4

Alexandria ALEX

Alex-ID: agm003666416 · Space group: C2/m (#12)

Basic Information

Formula
LaCe7Sn4
Alex-ID
agm003666416
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.20
ų
Cell a
5.8910
Å
Cell b
10.2945
Å
Cell c
6.8171
Å
α angle
83.77
°
β angle
64.40
°
γ angle
73.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe7Sn4
La
1.00 · 8.3%
Ce
7.00 · 58.3%
Sn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2855
eV/atom
Formation energy
-0.2382
eV/atom
Corrected total energy
-65.3341
eV
Raw total energy
-65.3341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
35.3366
Total magnetisation
7.6770
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Ce3Sn La4Sn3 Ce5Sn4

Computed at

2022-04-27 22:12:58.047727

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: agm003666416).

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 agm003666416
data_agm003666416
_cell_length_a     5.89099
_cell_length_b     10.29452
_cell_length_c     6.81708
_cell_angle_alpha  83.77487
_cell_angle_beta   64.40063
_cell_angle_gamma  73.37402
_cell_volume       357.19656
_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 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.80113 0.89216 0.50558 1.00000
  Ce2 Ce 0.19887 0.10784 0.49442 1.00000
  Ce3 Ce 0.03308 0.64589 0.28795 1.00000
  Ce4 Ce 0.96692 0.35411 0.71205 1.00000
  Ce5 Ce 0.34636 0.55956 0.74771 1.00000
  Ce6 Ce 0.50000 0.00000 0.00000 1.00000
  Ce7 Ce 0.65364 0.44044 0.25229 1.00000
  Sn1 Sn 0.58507 0.21909 0.61076 1.00000
  Sn2 Sn 0.41493 0.78091 0.38924 1.00000
  Sn3 Sn 0.71954 0.67496 0.88596 1.00000
  Sn4 Sn 0.28046 0.32504 0.11404 1.00000
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