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LiCa4Pa3As8

Alexandria ALEX

Alex-ID: agm004735355 · Space group: R-3m (#166)

Basic Information

Formula
LiCa4Pa3As8
Alex-ID
agm004735355
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
412.07
ų
Cell a
8.3911
Å
Cell b
8.3145
Å
Cell c
8.3916
Å
α angle
120.31
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCa4Pa3As8
Li
1.00 · 6.3%
Ca
4.00 · 25.0%
Pa
3.00 · 18.8%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0557
eV/atom
Formation energy
-1.0749
eV/atom
Corrected total energy
-92.8132
eV
Raw total energy
-92.8132
eV

Electronic Structure

Indirect band gap
0.6268
eV
Direct band gap
0.7223
eV
DOS at Fermi level
-0.4060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ca2PaAs3 Pa3As4 PaAs2 Li3As

Computed at

2023-02-04 16:48:11.348996

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: agm004735355).

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 agm004735355
data_agm004735355
_cell_length_a     8.39113
_cell_length_b     8.31451
_cell_length_c     8.39156
_cell_angle_alpha  120.30600
_cell_angle_beta   119.99828
_cell_angle_gamma  90.00000
_cell_volume       412.07095
_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 0.50000 0.00000 1.00000
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.00000 0.50000 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ca4 Ca 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  As1 As 0.24627 0.72524 0.97896 1.00000
  As2 As 0.24633 0.72530 0.49265 1.00000
  As3 As 0.25507 0.26520 0.51014 1.00000
  As4 As 0.73269 0.72524 0.97896 1.00000
  As5 As 0.26731 0.27476 0.02104 1.00000
  As6 As 0.74493 0.73480 0.48986 1.00000
  As7 As 0.75367 0.27470 0.50735 1.00000
  As8 As 0.75373 0.27476 0.02104 1.00000
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