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Li8As2Pd

Alexandria ALEX

Alex-ID: agm003531908 · Space group: Immm (#71)

Basic Information

Formula
Li8As2Pd
Alex-ID
agm003531908
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
170.83
ų
Cell a
4.2994
Å
Cell b
6.2026
Å
Cell c
7.4347
Å
α angle
114.65
°
β angle
106.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8As2Pd
Li
8.00 · 72.7%
As
2.00 · 18.2%
Pd
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0648
eV/atom
Formation energy
-0.5592
eV/atom
Corrected total energy
-35.9537
eV
Raw total energy
-35.9537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4125
eV
DOS at Fermi level
1.1044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_280_spg71

Decomposition

Li3As Li2Pd

Computed at

2022-03-15 18:06:47.345362

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: agm003531908).

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 agm003531908
data_agm003531908
_cell_length_a     4.29935
_cell_length_b     6.20259
_cell_length_c     7.43474
_cell_angle_alpha  114.65355
_cell_angle_beta   106.80645
_cell_angle_gamma  90.00000
_cell_volume       170.82860
_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 0.34272 0.57277 0.68545 1.00000
  Li2 Li 0.65724 0.88718 0.31449 1.00000
  Li3 Li 0.82880 0.82889 0.65760 1.00000
  Li4 Li 0.00000 0.28537 0.00001 1.00000
  Li5 Li 0.17120 0.17111 0.34240 1.00000
  Li6 Li 0.34276 0.11282 0.68551 1.00000
  Li7 Li 0.65728 0.42723 0.31455 1.00000
  Li8 Li 1.00000 0.71463 0.99999 1.00000
  As1 As 0.82122 0.32123 0.64244 1.00000
  As2 As 0.17878 0.67877 0.35756 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
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