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Ac8As4PSe3

Alexandria ALEX

Alex-ID: agm078043753 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ac8As4PSe3
Alex-ID
agm078043753
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
518.16
ų
Cell a
9.0201
Å
Cell b
9.0201
Å
Cell c
9.0201
Å
α angle
59.93
°
β angle
59.93
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8As4PSe3
Ac
8.00 · 50.0%
As
4.00 · 25.0%
P
1.00 · 6.3%
Se
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-1.6868
eV/atom
Corrected total energy
-94.3355
eV
Raw total energy
-94.3354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

Ac3As2Se Ac2PSe

Computed at

2025-01-10 02:07:12

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: agm078043753).

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 agm078043753
data_agm078043753
_cell_length_a     9.02013
_cell_length_b     9.02013
_cell_length_c     9.02013
_cell_angle_alpha  59.93301
_cell_angle_beta   59.93301
_cell_angle_gamma  59.93301
_cell_volume       518.15859
_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 0.25238 0.75313 0.25238 1.00000
  Ac2 Ac 0.74762 0.24687 0.74762 1.00000
  Ac3 Ac 0.75313 0.25238 0.25238 1.00000
  Ac4 Ac 0.24687 0.74762 0.74762 1.00000
  Ac5 Ac 0.25238 0.25238 0.75313 1.00000
  Ac6 Ac 0.74762 0.74762 0.24687 1.00000
  Ac7 Ac 0.24691 0.24691 0.24691 1.00000
  Ac8 Ac 0.75309 0.75309 0.75309 1.00000
  As1 As 0.00000 0.50000 0.00000 1.00000
  As2 As 0.50000 0.00000 0.00000 1.00000
  As3 As 0.00000 0.00000 0.50000 1.00000
  As4 As 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.50000 0.00000 0.50000 1.00000
  Se2 Se 0.00000 0.50000 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.00000 1.00000
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