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La3Pt2Cl

Alexandria ALEX

Alex-ID: agm005754418 · Space group: C2/c (#15)

Basic Information

Formula
La3Pt2Cl
Alex-ID
agm005754418
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
347.91
ų
Cell a
6.2202
Å
Cell b
8.3162
Å
Cell c
8.2748
Å
α angle
100.38
°
β angle
61.21
°
γ angle
111.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pt2Cl
La
6.00 · 50.0%
Pt
4.00 · 33.3%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2524
eV/atom
Formation energy
-1.1969
eV/atom
Corrected total energy
-70.7871
eV
Raw total energy
-70.7871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
12.2521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2304_spg15

Decomposition

La6Pt5Cl La3PtCl3 La7Pt3

Computed at

2023-08-17 10:17:32.265686

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: agm005754418).

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 agm005754418
data_agm005754418
_cell_length_a     6.22017
_cell_length_b     8.31620
_cell_length_c     8.27476
_cell_angle_alpha  100.37592
_cell_angle_beta   61.21084
_cell_angle_gamma  111.96128
_cell_volume       347.91079
_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 0.43480 0.22197 0.11170 1.00000
  La2 La 0.12340 0.24680 0.75001 1.00000
  La3 La 0.78717 0.22198 0.38831 1.00000
  La4 La 0.87660 0.75320 0.25000 1.00000
  La5 La 0.56519 0.77802 0.88831 1.00000
  La6 La 0.21283 0.77803 0.61170 1.00000
  Pt1 Pt 0.00000 0.99999 0.99999 1.00000
  Pt2 Pt 0.00002 0.00001 0.50000 1.00000
  Pt3 Pt 0.47338 0.94674 0.25000 1.00000
  Pt4 Pt 0.52664 0.05326 0.75000 1.00000
  Cl1 Cl 0.26666 0.53334 0.24999 1.00000
  Cl2 Cl 0.73332 0.46666 0.74998 1.00000
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