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La8Pt

Alexandria ALEX

Alex-ID: agm005501705 · Space group: I4/mmm (#139)

Basic Information

Formula
La8Pt
Alex-ID
agm005501705
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
293.71
ų
Cell a
7.8759
Å
Cell b
7.8759
Å
Cell c
7.8759
Å
α angle
96.63
°
β angle
96.63
°
γ angle
140.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Pt
La
8.00 · 88.9%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1865
eV/atom
Formation energy
-0.1010
eV/atom
Corrected total energy
-46.4163
eV
Raw total energy
-46.4162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_23_spg71

Decomposition

La7Pt3 La

Computed at

2023-03-19 13:30:15.625570

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: agm005501705).

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 agm005501705
data_agm005501705
_cell_length_a     7.87585
_cell_length_b     7.87585
_cell_length_c     7.87585
_cell_angle_alpha  96.63259
_cell_angle_beta   96.63259
_cell_angle_gamma  140.26377
_cell_volume       293.70744
_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 0.66522 0.66522 0.33045 1.00000
  La2 La 0.33478 0.33478 0.66955 1.00000
  La3 La 0.00000 0.30282 0.30282 1.00000
  La4 La 0.33478 0.66522 0.00000 1.00000
  La5 La 0.69718 0.00000 0.69718 1.00000
  La6 La 0.66522 0.33478 0.00000 1.00000
  La7 La 0.00000 0.69718 0.69718 1.00000
  La8 La 0.30282 0.00000 0.30282 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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