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AcLa2SeO8

Alexandria ALEX

Alex-ID: agm004900577 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
AcLa2SeO8
Alex-ID
agm004900577
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
178.40
ų
Cell a
4.6862
Å
Cell b
5.5956
Å
Cell c
7.0242
Å
α angle
76.70
°
β angle
91.51
°
γ angle
85.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa2SeO8
Ac
1.00 · 8.3%
La
2.00 · 16.7%
Se
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1952
eV/atom
Formation energy
-2.7312
eV/atom
Corrected total energy
-89.8941
eV
Raw total energy
-84.2758
eV

Electronic Structure

Indirect band gap
0.2816
eV
Direct band gap
0.4000
eV
DOS at Fermi level
0.0369
Total magnetisation
1.0098
μB

Additional Information

Prototype ID

ABC2D8_481_spg2

Decomposition

La2Se3O10 Ac2SeO6 LaO2

Computed at

2023-01-07 20:39:39.025509

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: agm004900577).

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 agm004900577
data_agm004900577
_cell_length_a     4.68620
_cell_length_b     5.59560
_cell_length_c     7.02424
_cell_angle_alpha  76.69775
_cell_angle_beta   91.51096
_cell_angle_gamma  85.14189
_cell_volume       178.40439
_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 0.00000 0.00000 0.50000 1.00000
  La1 La 0.48611 0.40396 0.76709 1.00000
  La2 La 0.51389 0.59604 0.23291 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  O1 O 0.99774 0.75376 0.23097 1.00000
  O2 O 0.66997 0.91633 0.91224 1.00000
  O3 O 0.83263 0.22920 0.12340 1.00000
  O4 O 0.00226 0.24624 0.76903 1.00000
  O5 O 0.33003 0.08367 0.08776 1.00000
  O6 O 0.16737 0.77080 0.87660 1.00000
  O7 O 0.53487 0.73869 0.51252 1.00000
  O8 O 0.46513 0.26131 0.48748 1.00000
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