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La(Cr2Sn3)2

Alexandria ALEX

Alex-ID: agm002265629 · Space group: I-42m (#121)

Basic Information

Formula
La(Cr2Sn3)2
Alex-ID
agm002265629
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
238.17
ų
Cell a
7.0350
Å
Cell b
7.0350
Å
Cell c
6.9209
Å
α angle
120.55
°
β angle
120.55
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Cr2Sn3)2
Cr
4.00 · 36.4%
Sn
6.00 · 54.5%
La
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1852
eV/atom
Formation energy
-0.0247
eV/atom
Corrected total energy
-67.7093
eV
Raw total energy
-67.7093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
7.9259
Total magnetisation
0.0094
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

LaSn3 Sn Cr

Computed at

2023-03-25 02:28:27.495061

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: agm002265629).

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 agm002265629
data_agm002265629
_cell_length_a     7.03498
_cell_length_b     7.03497
_cell_length_c     6.92091
_cell_angle_alpha  120.54590
_cell_angle_beta   120.54511
_cell_angle_gamma  89.99294
_cell_volume       238.16569
_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
  Cr1 Cr 0.58256 0.29333 0.87598 1.00000
  Cr2 Cr 0.41768 0.41768 0.12429 1.00000
  Cr3 Cr 0.29333 0.58256 0.87599 1.00000
  Cr4 Cr 0.70647 0.70647 0.12400 1.00000
  Sn1 Sn 0.52295 0.91326 0.43608 1.00000
  Sn2 Sn 0.91325 0.52294 0.43607 1.00000
  Sn3 Sn 0.08685 0.08685 0.56403 1.00000
  Sn4 Sn 0.49985 0.99998 0.99999 1.00000
  Sn5 Sn 0.47702 0.47701 0.56391 1.00000
  Sn6 Sn 0.99997 0.49984 0.99999 1.00000
  La1 La 0.99990 0.99991 0.99990 1.00000
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