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La8PdPt2

Alexandria ALEX

Alex-ID: agm006012264 · Space group: Cm (#8)

Basic Information

Formula
La8PdPt2
Alex-ID
agm006012264
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
353.45
ų
Cell a
6.6777
Å
Cell b
7.7455
Å
Cell c
7.7455
Å
α angle
110.44
°
β angle
101.08
°
γ angle
101.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8PdPt2
La
8.00 · 72.7%
Pd
1.00 · 9.1%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1408
eV/atom
Formation energy
-0.4874
eV/atom
Corrected total energy
-62.1497
eV
Raw total energy
-62.1497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
14.6266
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1594_spg8

Decomposition

La7Pd3 La7Pt3 La

Computed at

2023-09-29 12:13:55

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: agm006012264).

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 agm006012264
data_agm006012264
_cell_length_a     6.67771
_cell_length_b     7.74547
_cell_length_c     7.74547
_cell_angle_alpha  110.44368
_cell_angle_beta   101.07522
_cell_angle_gamma  101.07523
_cell_volume       353.45094
_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 0.61327 0.35369 0.08500 1.00000
  La2 La 0.61327 0.08500 0.35369 1.00000
  La3 La 0.18545 0.36305 0.36305 1.00000
  La4 La 0.96459 0.18932 0.79312 1.00000
  La5 La 0.96459 0.79312 0.18932 1.00000
  La6 La 0.78534 0.64735 0.64735 1.00000
  La7 La 0.33704 0.92419 0.64505 1.00000
  La8 La 0.33704 0.64505 0.92419 1.00000
  Pd1 Pd 0.21078 0.01805 0.01805 1.00000
  Pt1 Pt 0.49414 0.68977 0.32533 1.00000
  Pt2 Pt 0.49414 0.32533 0.68977 1.00000
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