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Ac3BiSe2

Alexandria ALEX

Alex-ID: agm005646844 · Space group: Cmcm (#63)

Basic Information

Formula
Ac3BiSe2
Alex-ID
agm005646844
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
429.85
ų
Cell a
4.8441
Å
Cell b
8.0767
Å
Cell c
11.5168
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3BiSe2
Ac
6.00 · 50.0%
Bi
2.00 · 16.7%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2218
eV/atom
Formation energy
-1.3557
eV/atom
Corrected total energy
-62.6430
eV
Raw total energy
-62.6430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
5.4612
Total magnetisation
3.0368
μB

Additional Information

Prototype ID

AB2C3_39_spg63

Decomposition

Ac6Bi5Se AcSe

Computed at

2023-08-24 20:48:01.137559

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: agm005646844).

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 agm005646844
data_agm005646844
_cell_length_a     4.84410
_cell_length_b     8.07670
_cell_length_c     11.51678
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.45043
_cell_volume       429.84874
_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 0.64305 0.28610 0.05603 1.00000
  Ac2 Ac 0.09639 0.19277 0.75000 1.00000
  Ac3 Ac 0.64305 0.28610 0.44397 1.00000
  Ac4 Ac 0.90361 0.80723 0.25000 1.00000
  Ac5 Ac 0.35695 0.71390 0.94397 1.00000
  Ac6 Ac 0.35695 0.71390 0.55603 1.00000
  Bi1 Bi 0.24163 0.48326 0.25000 1.00000
  Bi2 Bi 0.75837 0.51674 0.75000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.00000 0.50000 1.00000
  Se3 Se 0.51452 0.02903 0.25000 1.00000
  Se4 Se 0.48548 0.97097 0.75000 1.00000
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