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LiAsPd

Alexandria ALEX

Alex-ID: agm070501445 · Space group: P2_1/m (#11)

Basic Information

Formula
LiAsPd
Alex-ID
agm070501445
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
297.66
ų
Cell a
3.9698
Å
Cell b
6.5590
Å
Cell c
11.4327
Å
α angle
89.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAsPd
Li
6.00 · 33.3%
As
6.00 · 33.3%
Pd
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0306
eV/atom
Formation energy
-0.5535
eV/atom
Corrected total energy
-80.4994
eV
Raw total energy
-80.4994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
7.6897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

Li4As6Pd7 Li3As

Computed at

2024-07-21 16:50:39.367228

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: agm070501445).

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 agm070501445
data_agm070501445
_cell_length_a     3.96982
_cell_length_b     6.55896
_cell_length_c     11.43266
_cell_angle_alpha  89.32157
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.66131
_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 0.25000 0.96927 0.62118 1.00000
  Li2 Li 0.75000 0.50065 0.28904 1.00000
  Li3 Li 0.25000 0.49935 0.71096 1.00000
  Li4 Li 0.25000 0.84308 0.90833 1.00000
  Li5 Li 0.75000 0.03073 0.37882 1.00000
  Li6 Li 0.75000 0.15692 0.09167 1.00000
  As1 As 0.75000 0.73641 0.08715 1.00000
  As2 As 0.25000 0.21934 0.25547 1.00000
  As3 As 0.25000 0.72814 0.41601 1.00000
  As4 As 0.25000 0.26359 0.91285 1.00000
  As5 As 0.75000 0.27186 0.58399 1.00000
  As6 As 0.75000 0.78066 0.74453 1.00000
  Pd1 Pd 0.75000 0.52506 0.90652 1.00000
  Pd2 Pd 0.75000 0.65642 0.53831 1.00000
  Pd3 Pd 0.25000 0.85178 0.20825 1.00000
  Pd4 Pd 0.25000 0.34358 0.46169 1.00000
  Pd5 Pd 0.75000 0.14822 0.79175 1.00000
  Pd6 Pd 0.25000 0.47494 0.09348 1.00000
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