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La2Pa3Se8

Alexandria ALEX

Alex-ID: agm005640169 · Space group: P2/m (#10)

Basic Information

Formula
La2Pa3Se8
Alex-ID
agm005640169
Elements
3
Sites
13
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
383.26
ų
Cell a
4.4404
Å
Cell b
11.6965
Å
Cell c
10.9291
Å
α angle
137.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pa3Se8
La
2.00 · 15.4%
Pa
3.00 · 23.1%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1348
eV/atom
Formation energy
-1.5020
eV/atom
Corrected total energy
-85.8022
eV
Raw total energy
-85.8022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
12.8892
Total magnetisation
4.3774
μB

Additional Information

Prototype ID

A2B3C8_353_spg10

Decomposition

Pa2Se3 La2PaSe5

Computed at

2023-06-16 10:08:05.549419

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: agm005640169).

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 agm005640169
data_agm005640169
_cell_length_a     4.44038
_cell_length_b     11.69655
_cell_length_c     10.92908
_cell_angle_alpha  137.53059
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99999
_cell_volume       383.25815
_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
  La1 La 0.50000 0.24664 0.52815 1.00000
  La2 La 0.50000 0.75336 0.47185 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Pa2 Pa 0.00000 0.25960 0.95687 1.00000
  Pa3 Pa 1.00000 0.74040 0.04313 1.00000
  Se1 Se 1.00000 0.61783 0.21825 1.00000
  Se2 Se 0.00000 0.38217 0.78175 1.00000
  Se3 Se 0.00000 0.10457 0.24445 1.00000
  Se4 Se 1.00000 0.89543 0.75555 1.00000
  Se5 Se 0.50000 0.65189 0.80352 1.00000
  Se6 Se 0.50000 0.12554 0.71935 1.00000
  Se7 Se 0.50000 0.87446 0.28065 1.00000
  Se8 Se 0.50000 0.34811 0.19648 1.00000
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