Navigation

HEAS Data Platform · Materials Science Database

La3(CuPt2)2

Alexandria ALEX

Alex-ID: agm005598103 · Space group: C2/m (#12)

Basic Information

Formula
La3(CuPt2)2
Alex-ID
agm005598103
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.75
ų
Cell a
4.4131
Å
Cell b
5.9503
Å
Cell c
8.7008
Å
α angle
108.26
°
β angle
90.00
°
γ angle
111.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(CuPt2)2
La
3.00 · 33.3%
Cu
2.00 · 22.2%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0519
eV/atom
Formation energy
-0.8374
eV/atom
Corrected total energy
-54.9905
eV
Raw total energy
-54.9905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

La3Pt5 LaCu3Pt2 LaPt

Computed at

2023-06-26 23:06:11.140168

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: agm005598103).

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 agm005598103
data_agm005598103
_cell_length_a     4.41314
_cell_length_b     5.95026
_cell_length_c     8.70078
_cell_angle_alpha  108.25948
_cell_angle_beta   90.00001
_cell_angle_gamma  111.76716
_cell_volume       199.74504
_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 0.66415 0.32830 0.67269 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  La3 La 0.33585 0.67170 0.32731 1.00000
  Cu1 Cu 0.61520 0.23040 0.28707 1.00000
  Cu2 Cu 0.38480 0.76960 0.71293 1.00000
  Pt1 Pt 0.71223 0.42445 0.06505 1.00000
  Pt2 Pt 0.28777 0.57555 0.93495 1.00000
  Pt3 Pt 0.93532 0.87063 0.61034 1.00000
  Pt4 Pt 0.06468 0.12937 0.38966 1.00000
Get direct link