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AcLa4Ce3Se8

Alexandria ALEX

Alex-ID: agm045910071 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
AcLa4Ce3Se8
Alex-ID
agm045910071
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
449.31
ų
Cell a
8.6058
Å
Cell b
8.6058
Å
Cell c
8.6058
Å
α angle
59.87
°
β angle
59.87
°
γ angle
59.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa4Ce3Se8
Ac
1.00 · 6.3%
La
4.00 · 25.0%
Ce
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-1.9031
eV/atom
Corrected total energy
-99.9948
eV
Raw total energy
-99.9948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.1599
Total magnetisation
2.9901
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

LaCe4Se5 Ac3LaSe4 AcLa4Se5

Computed at

2025-03-07 12:32:39

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: agm045910071).

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 agm045910071
data_agm045910071
_cell_length_a     8.60583
_cell_length_b     8.60583
_cell_length_c     8.60583
_cell_angle_alpha  59.86620
_cell_angle_beta   59.86620
_cell_angle_gamma  59.86620
_cell_volume       449.30696
_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
  Ac1 Ac 0.50000 0.50000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  La4 La 0.50000 0.00000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.75331 0.24192 0.75331 1.00000
  Se2 Se 0.75331 0.75331 0.24192 1.00000
  Se3 Se 0.75231 0.75231 0.75231 1.00000
  Se4 Se 0.24192 0.75331 0.75331 1.00000
  Se5 Se 0.75808 0.24669 0.24669 1.00000
  Se6 Se 0.24769 0.24769 0.24769 1.00000
  Se7 Se 0.24669 0.24669 0.75808 1.00000
  Se8 Se 0.24669 0.75808 0.24669 1.00000
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