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AcAsSe

Alexandria ALEX

Alex-ID: agm005664592 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
AcAsSe
Alex-ID
agm005664592
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
340.39
ų
Cell a
4.3425
Å
Cell b
4.1764
Å
Cell c
18.7682
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAsSe
Ac
4.00 · 33.3%
As
4.00 · 33.3%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5131
eV/atom
Corrected total energy
-67.1512
eV
Raw total energy
-67.1512
eV

Electronic Structure

Indirect band gap
0.3882
eV
Direct band gap
0.5069
eV
DOS at Fermi level
-0.0552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_270_spg62

Decomposition

AcAsSe

Computed at

2023-06-16 21:29:13.315224

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: agm005664592).

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 agm005664592
data_agm005664592
_cell_length_a     4.34254
_cell_length_b     4.17644
_cell_length_c     18.76823
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       340.38766
_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 0.22440 0.75000 0.85837 1.00000
  Ac2 Ac 0.27560 0.75000 0.35837 1.00000
  Ac3 Ac 0.77560 0.25000 0.14163 1.00000
  Ac4 Ac 0.72440 0.25000 0.64163 1.00000
  As1 As 0.18519 0.25000 0.50342 1.00000
  As2 As 0.31481 0.25000 0.00342 1.00000
  As3 As 0.81481 0.75000 0.49658 1.00000
  As4 As 0.68519 0.75000 0.99658 1.00000
  Se1 Se 0.22701 0.75000 0.68606 1.00000
  Se2 Se 0.27299 0.75000 0.18606 1.00000
  Se3 Se 0.77299 0.25000 0.31394 1.00000
  Se4 Se 0.72701 0.25000 0.81394 1.00000
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