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Ac2La3Se4

Alexandria ALEX

Alex-ID: agm005688736 · Space group: Immm (#71)

Basic Information

Formula
Ac2La3Se4
Alex-ID
agm005688736
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
287.95
ų
Cell a
4.2543
Å
Cell b
11.5949
Å
Cell c
14.5382
Å
α angle
24.14
°
β angle
81.59
°
γ angle
79.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2La3Se4
Ac
2.00 · 22.2%
La
3.00 · 33.3%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0775
eV/atom
Formation energy
-1.6747
eV/atom
Corrected total energy
-52.0342
eV
Raw total energy
-52.0342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1089_spg71

Decomposition

Ac3LaSe4 AcLa4Se5 Ac

Computed at

2023-06-28 07:00:01.821983

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: agm005688736).

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 agm005688736
data_agm005688736
_cell_length_a     4.25433
_cell_length_b     11.59488
_cell_length_c     14.53821
_cell_angle_alpha  24.14272
_cell_angle_beta   81.58654
_cell_angle_gamma  79.42879
_cell_volume       287.94610
_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 0.59530 0.21494 0.59446 1.00000
  Ac2 Ac 0.40470 0.78506 0.40554 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.19897 0.40320 0.19887 1.00000
  La3 La 0.80103 0.59680 0.80113 1.00000
  Se1 Se 0.79880 0.10322 0.29918 1.00000
  Se2 Se 0.20120 0.89678 0.70082 1.00000
  Se3 Se 0.39962 0.30035 0.90041 1.00000
  Se4 Se 0.60038 0.69965 0.09959 1.00000
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