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LiAc2PaSe5

Alexandria ALEX

Alex-ID: agm005156791 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiAc2PaSe5
Alex-ID
agm005156791
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
490.59
ų
Cell a
4.2827
Å
Cell b
9.2090
Å
Cell c
12.7895
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAc2PaSe5
Li
2.00 · 11.1%
Ac
4.00 · 22.2%
Pa
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0520
eV/atom
Formation energy
-1.6711
eV/atom
Corrected total energy
-104.2446
eV
Raw total energy
-104.2446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
10.5818
Total magnetisation
2.7308
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

Ac2PaSe5 Pa5Se6 Ac2Se3 Li2Se

Computed at

2023-01-09 16:48:17.036835

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: agm005156791).

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 agm005156791
data_agm005156791
_cell_length_a     4.28272
_cell_length_b     9.20900
_cell_length_c     12.78952
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.44601
_cell_volume       490.58665
_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 0.54428 0.08855 0.95833 1.00000
  Li2 Li 0.45572 0.91145 0.45833 1.00000
  Ac1 Ac 0.87196 0.74392 0.80707 1.00000
  Ac2 Ac 0.10948 0.21896 0.68983 1.00000
  Ac3 Ac 0.12804 0.25608 0.30707 1.00000
  Ac4 Ac 0.89052 0.78104 0.18983 1.00000
  Pa1 Pa 0.80082 0.60165 0.51077 1.00000
  Pa2 Pa 0.19918 0.39835 0.01077 1.00000
  Se1 Se 0.36066 0.72132 0.00307 1.00000
  Se2 Se 0.68764 0.37529 0.85617 1.00000
  Se3 Se 0.49638 0.99275 0.77614 1.00000
  Se4 Se 0.28870 0.57740 0.66503 1.00000
  Se5 Se 0.95148 0.90296 0.55756 1.00000
  Se6 Se 0.63934 0.27868 0.50307 1.00000
  Se7 Se 0.31236 0.62471 0.35617 1.00000
  Se8 Se 0.50362 0.00725 0.27614 1.00000
  Se9 Se 0.71130 0.42260 0.16503 1.00000
  Se10 Se 0.04852 0.09704 0.05756 1.00000
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