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LiAcPt

Alexandria ALEX

Alex-ID: agm017490737 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
LiAcPt
Alex-ID
agm017490737
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
217.77
ų
Cell a
7.6553
Å
Cell b
7.6553
Å
Cell c
4.2908
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAcPt
Li
3.00 · 33.3%
Ac
3.00 · 33.3%
Pt
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.8020
eV/atom
Corrected total energy
-43.5489
eV
Raw total energy
-43.5489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7362_spg189

Decomposition

LiAcPt

Computed at

2025-03-01 07:40:16

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: agm017490737).

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 agm017490737
data_agm017490737
_cell_length_a     7.65526
_cell_length_b     7.65526
_cell_length_c     4.29084
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       217.76736
_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
  Li1 Li 0.77651 0.77651 0.00000 1.00000
  Li2 Li 0.00000 0.22349 0.00000 1.00000
  Li3 Li 0.22349 0.00000 0.00000 1.00000
  Ac1 Ac 0.40673 0.40673 0.50000 1.00000
  Ac2 Ac 0.00000 0.59327 0.50000 1.00000
  Ac3 Ac 0.59327 0.00000 0.50000 1.00000
  Pt1 Pt 0.33333 0.66667 0.00000 1.00000
  Pt2 Pt 0.66667 0.33333 0.00000 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
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