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La6FeSn2

Alexandria ALEX

Alex-ID: agm005691554 · Space group: Fm-3m (#225)

Basic Information

Formula
La6FeSn2
Alex-ID
agm005691554
Elements
3
Sites
18
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
555.77
ų
Cell a
7.3212
Å
Cell b
7.3213
Å
Cell c
10.3687
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6FeSn2
La
12.00 · 66.7%
Fe
2.00 · 11.1%
Sn
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4488
eV/atom
Corrected total energy
-100.1436
eV
Raw total energy
-100.1436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9587
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

La6FeSn2

Computed at

2023-07-07 03:31:04.008592

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: agm005691554).

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 agm005691554
data_agm005691554
_cell_length_a     7.32124
_cell_length_b     7.32131
_cell_length_c     10.36869
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00046
_cell_angle_gamma  90.00000
_cell_volume       555.77282
_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 0.00001 0.00005 0.25112 1.00000
  La2 La 0.74604 0.74628 0.49997 1.00000
  La3 La 0.75362 0.75411 0.99996 1.00000
  La4 La 0.74638 0.25411 0.50004 1.00000
  La5 La 0.75396 0.24628 0.00003 1.00000
  La6 La 0.49999 0.50005 0.24888 1.00000
  La7 La 0.99999 0.99995 0.74888 1.00000
  La8 La 0.25396 0.25372 0.50003 1.00000
  La9 La 0.24638 0.24589 0.00004 1.00000
  La10 La 0.25362 0.74589 0.49996 1.00000
  La11 La 0.24604 0.75372 0.99997 1.00000
  La12 La 0.50001 0.49995 0.75112 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 1.00000 0.49995 0.75004 1.00000
  Sn2 Sn 0.50000 0.99995 0.74996 1.00000
  Sn3 Sn 0.50000 0.00005 0.25004 1.00000
  Sn4 Sn 0.00000 0.50005 0.24996 1.00000
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