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AcLa2Se3

Alexandria ALEX

Alex-ID: agm033762052 · Space group: C2/m (#12)

Basic Information

Formula
AcLa2Se3
Alex-ID
agm033762052
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
352.92
ų
Cell a
7.5639
Å
Cell b
7.5639
Å
Cell c
7.5655
Å
α angle
80.38
°
β angle
99.62
°
γ angle
59.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa2Se3
Ac
2.00 · 16.7%
La
4.00 · 33.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-1.9532
eV/atom
Corrected total energy
-72.3082
eV
Raw total energy
-72.3082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
6.8158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_417_spg8

Decomposition

Ac3LaSe4 AcLa4Se5

Computed at

2025-02-12 22:51:28

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: agm033762052).

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 agm033762052
data_agm033762052
_cell_length_a     7.56391
_cell_length_b     7.56391
_cell_length_c     7.56549
_cell_angle_alpha  80.37990
_cell_angle_beta   99.62010
_cell_angle_gamma  59.91093
_cell_volume       352.91773
_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 0.33361 0.33361 0.00000 1.00000
  Ac2 Ac 0.66639 0.66639 0.00000 1.00000
  La1 La 0.16832 0.16832 0.50000 1.00000
  La2 La 0.83168 0.83168 0.50000 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  La4 La 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.41368 0.91480 0.25593 1.00000
  Se2 Se 0.24227 0.75773 0.74220 1.00000
  Se3 Se 0.58632 0.08520 0.74407 1.00000
  Se4 Se 0.08520 0.58632 0.25593 1.00000
  Se5 Se 0.75773 0.24227 0.25780 1.00000
  Se6 Se 0.91480 0.41368 0.74407 1.00000
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