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La8AgPt6

Alexandria ALEX

Alex-ID: agm006010937 · Space group: P-3 (#147)

Basic Information

Formula
La8AgPt6
Alex-ID
agm006010937
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
415.60
ų
Cell a
4.4365
Å
Cell b
10.4005
Å
Cell c
10.4005
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8AgPt6
La
8.00 · 53.3%
Ag
1.00 · 6.7%
Pt
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1289
eV/atom
Formation energy
-0.8615
eV/atom
Corrected total energy
-91.7219
eV
Raw total energy
-91.7219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_81_spg147

Decomposition

La4Pt3 LaAg2 LaPt

Computed at

2023-08-31 00:04:25.883604

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: agm006010937).

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 agm006010937
data_agm006010937
_cell_length_a     4.43648
_cell_length_b     10.40048
_cell_length_c     10.40048
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       415.60084
_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 0.75570 0.94262 0.25882 1.00000
  La2 La 0.75570 0.74118 0.68380 1.00000
  La3 La 0.75570 0.31620 0.05738 1.00000
  La4 La 0.24430 0.05738 0.74118 1.00000
  La5 La 0.24430 0.25882 0.31620 1.00000
  La6 La 0.24430 0.68380 0.94262 1.00000
  La7 La 0.74951 0.33333 0.66667 1.00000
  La8 La 0.25049 0.66667 0.33333 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.74531 0.61289 0.08200 1.00000
  Pt2 Pt 0.74531 0.91800 0.53089 1.00000
  Pt3 Pt 0.74531 0.46911 0.38711 1.00000
  Pt4 Pt 0.25469 0.38711 0.91800 1.00000
  Pt5 Pt 0.25469 0.08200 0.46911 1.00000
  Pt6 Pt 0.25469 0.53089 0.61289 1.00000
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