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LiAc3In3Pd2

Alexandria ALEX

Alex-ID: agm034360160 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
LiAc3In3Pd2
Alex-ID
agm034360160
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
240.34
ų
Cell a
8.0144
Å
Cell b
8.0144
Å
Cell c
4.3206
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAc3In3Pd2
Li
1.00 · 11.1%
Ac
3.00 · 33.3%
In
3.00 · 33.3%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6393
eV/atom
Corrected total energy
-38.6873
eV
Raw total energy
-38.6873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_61_spg1

Decomposition

LiAc3In3Pd2

Computed at

2024-12-08 15:00:44

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: agm034360160).

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 agm034360160
data_agm034360160
_cell_length_a     8.01438
_cell_length_b     8.01438
_cell_length_c     4.32064
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       240.33557
_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 0.00000 0.00000 0.50000 1.00000
  Ac1 Ac 0.00000 0.42086 0.50000 1.00000
  Ac2 Ac 0.57914 0.57914 0.50000 1.00000
  Ac3 Ac 0.42086 0.00000 0.50000 1.00000
  In1 In 0.76151 0.00000 0.00000 1.00000
  In2 In 0.23849 0.23849 0.00000 1.00000
  In3 In 0.00000 0.76151 0.00000 1.00000
  Pd1 Pd 0.33333 0.66667 0.00000 1.00000
  Pd2 Pd 0.66667 0.33333 0.00000 1.00000
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