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AcLa5Se6

Alexandria ALEX

Alex-ID: agm039788936 · Space group: C2/m (#12)

Basic Information

Formula
AcLa5Se6
Alex-ID
agm039788936
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
346.86
ų
Cell a
9.7051
Å
Cell b
9.7051
Å
Cell c
8.6815
Å
α angle
77.09
°
β angle
102.91
°
γ angle
154.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa5Se6
Ac
1.00 · 8.3%
La
5.00 · 41.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-1.9774
eV/atom
Corrected total energy
-73.4186
eV
Raw total energy
-73.4186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
6.5049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_264_spg12

Decomposition

AcLa4Se5 LaSe

Computed at

2025-01-19 06:46:57

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: agm039788936).

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 agm039788936
data_agm039788936
_cell_length_a     9.70512
_cell_length_b     9.70512
_cell_length_c     8.68147
_cell_angle_alpha  77.09268
_cell_angle_beta   102.90732
_cell_angle_gamma  154.16421
_cell_volume       346.86489
_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 0.00000 1.00000
  La1 La 0.16798 0.83202 0.33511 1.00000
  La2 La 0.83202 0.16798 0.66489 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  La4 La 0.16607 0.83393 0.83179 1.00000
  La5 La 0.83393 0.16607 0.16821 1.00000
  Se1 Se 0.66925 0.33075 0.08451 1.00000
  Se2 Se 0.33377 0.66623 0.41696 1.00000
  Se3 Se 0.33075 0.66925 0.91549 1.00000
  Se4 Se 0.99910 0.00090 0.74298 1.00000
  Se5 Se 0.00090 0.99910 0.25702 1.00000
  Se6 Se 0.66623 0.33377 0.58304 1.00000
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