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La4CuPtI2

Alexandria ALEX

Alex-ID: agm004814366 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
La4CuPtI2
Alex-ID
agm004814366
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
264.33
ų
Cell a
4.4374
Å
Cell b
7.3308
Å
Cell c
8.4942
Å
α angle
106.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4CuPtI2
La
4.00 · 50.0%
Cu
1.00 · 12.5%
Pt
1.00 · 12.5%
I
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-0.8657
eV/atom
Corrected total energy
-39.9837
eV
Raw total energy
-39.9837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1191
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

La3PtI3 La2Cu2I La2PtI La

Computed at

2022-07-13 15:16:55.226390

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: agm004814366).

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 agm004814366
data_agm004814366
_cell_length_a     4.43736
_cell_length_b     7.33080
_cell_length_c     8.49424
_cell_angle_alpha  106.93637
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       264.32842
_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 0.50000 0.24298 0.19409 1.00000
  La2 La 0.50000 0.75702 0.80591 1.00000
  La3 La 0.00000 0.26382 0.80689 1.00000
  La4 La 0.00000 0.73618 0.19311 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.50000 1.00000
  I2 I 0.00000 0.50000 0.50000 1.00000
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