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Ac6As2Se3I

Alexandria ALEX

Alex-ID: agm004605477 · Space group: C2/m (#12)

Basic Information

Formula
Ac6As2Se3I
Alex-ID
agm004605477
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
396.51
ų
Cell a
4.5234
Å
Cell b
9.1145
Å
Cell c
10.1099
Å
α angle
102.25
°
β angle
102.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6As2Se3I
Ac
6.00 · 50.0%
As
2.00 · 16.7%
Se
3.00 · 25.0%
I
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0580
eV/atom
Formation energy
-1.5978
eV/atom
Corrected total energy
-65.1449
eV
Raw total energy
-65.1449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ac3AsSe2 Ac2AsI2 Ac

Computed at

2022-06-26 07:06:36.152414

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: agm004605477).

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 agm004605477
data_agm004605477
_cell_length_a     4.52341
_cell_length_b     9.11447
_cell_length_c     10.10992
_cell_angle_alpha  102.25210
_cell_angle_beta   102.92712
_cell_angle_gamma  90.00000
_cell_volume       396.50578
_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 0.32329 0.90389 0.64658 1.00000
  Ac2 Ac 0.66938 0.57894 0.33876 1.00000
  Ac3 Ac 0.67671 0.09611 0.35342 1.00000
  Ac4 Ac 0.00402 0.27457 0.00804 1.00000
  Ac5 Ac 0.99598 0.72543 0.99196 1.00000
  Ac6 Ac 0.33062 0.42106 0.66124 1.00000
  As1 As 0.83346 0.66795 0.66692 1.00000
  As2 As 0.16654 0.33205 0.33308 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.83816 0.16643 0.67633 1.00000
  Se3 Se 0.16184 0.83357 0.32367 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
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