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La6FePt2Cl3

Alexandria ALEX

Alex-ID: agm004627730 · Space group: C2/m (#12)

Basic Information

Formula
La6FePt2Cl3
Alex-ID
agm004627730
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
346.16
ų
Cell a
7.2666
Å
Cell b
7.2666
Å
Cell c
7.9532
Å
α angle
98.53
°
β angle
98.53
°
γ angle
120.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6FePt2Cl3
La
6.00 · 50.0%
Fe
1.00 · 8.3%
Pt
2.00 · 16.7%
Cl
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-1.3782
eV/atom
Corrected total energy
-70.5031
eV
Raw total energy
-70.5031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4907
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

La3PtCl3 La2Fe2Cl La7Pt3 Fe

Computed at

2022-06-27 00:00:04.007772

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: agm004627730).

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 agm004627730
data_agm004627730
_cell_length_a     7.26656
_cell_length_b     7.26656
_cell_length_c     7.95318
_cell_angle_alpha  98.52865
_cell_angle_beta   98.52865
_cell_angle_gamma  120.28838
_cell_volume       346.16209
_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 0.93227 0.61984 0.79527 1.00000
  La2 La 0.75419 0.75419 0.20334 1.00000
  La3 La 0.06773 0.38016 0.20473 1.00000
  La4 La 0.61984 0.93227 0.79527 1.00000
  La5 La 0.24581 0.24581 0.79666 1.00000
  La6 La 0.38016 0.06773 0.20473 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.33250 0.66750 0.00000 1.00000
  Pt2 Pt 0.66750 0.33250 0.00000 1.00000
  Cl1 Cl 0.15741 0.84259 0.50000 1.00000
  Cl2 Cl 0.84259 0.15741 0.50000 1.00000
  Cl3 Cl 0.50000 0.50000 0.50000 1.00000
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