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AcIn2SeO8

Alexandria ALEX

Alex-ID: agm004900565 · Space group: P2/m (#10)

Basic Information

Formula
AcIn2SeO8
Alex-ID
agm004900565
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
161.22
ų
Cell a
4.7408
Å
Cell b
4.8187
Å
Cell c
7.0575
Å
α angle
89.97
°
β angle
89.99
°
γ angle
90.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcIn2SeO8
Ac
1.00 · 8.3%
In
2.00 · 16.7%
Se
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2618
eV/atom
Formation energy
-1.8218
eV/atom
Corrected total energy
-74.6655
eV
Raw total energy
-69.0472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1062
eV
DOS at Fermi level
5.3285
Total magnetisation
0.6289
μB

Additional Information

Prototype ID

ABC2D8_380_spg10

Decomposition

Ac2SeO6 AcSeO7 Ac2(SeO3)3 In2O3

Computed at

2023-01-07 19:31:46.729568

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: agm004900565).

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 agm004900565
data_agm004900565
_cell_length_a     4.74076
_cell_length_b     4.81868
_cell_length_c     7.05752
_cell_angle_alpha  89.97097
_cell_angle_beta   89.98701
_cell_angle_gamma  90.35228
_cell_volume       161.22042
_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
  In1 In 0.49992 0.49988 0.77352 1.00000
  In2 In 0.50008 0.50012 0.22648 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  O1 O 0.15493 0.79644 0.19147 1.00000
  O2 O 0.69359 0.75345 0.99989 1.00000
  O3 O 0.84470 0.20318 0.19137 1.00000
  O4 O 0.84507 0.20356 0.80853 1.00000
  O5 O 0.30641 0.24655 0.00011 1.00000
  O6 O 0.15530 0.79682 0.80863 1.00000
  O7 O 0.53196 0.74050 0.50001 1.00000
  O8 O 0.46804 0.25950 0.49999 1.00000
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