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Ac4As3Se

Alexandria ALEX

Alex-ID: agm012498086 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ac4As3Se
Alex-ID
agm012498086
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
262.77
ų
Cell a
7.8475
Å
Cell b
7.8475
Å
Cell c
7.8475
Å
α angle
131.85
°
β angle
131.85
°
γ angle
70.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4As3Se
Ac
4.00 · 50.0%
As
3.00 · 37.5%
Se
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-1.6308
eV/atom
Corrected total energy
-46.9191
eV
Raw total energy
-46.9191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7744
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

Ac4As3Se

Computed at

2024-11-14 01:36:10.332729

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: agm012498086).

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 agm012498086
data_agm012498086
_cell_length_a     7.84748
_cell_length_b     7.84748
_cell_length_c     7.84748
_cell_angle_alpha  131.84739
_cell_angle_beta   131.84739
_cell_angle_gamma  70.47016
_cell_volume       262.77329
_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 0.50000 0.50000 1.00000
  Ac2 Ac 0.50000 0.00000 0.50000 1.00000
  Ac3 Ac 0.75416 0.75416 0.00000 1.00000
  Ac4 Ac 0.24584 0.24584 0.00000 1.00000
  As1 As 0.75000 0.25000 0.50000 1.00000
  As2 As 0.25000 0.75000 0.50000 1.00000
  As3 As 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
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