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Ba5AcSe6

Alexandria ALEX

Alex-ID: agm003676592 · Space group: C2/m (#12)

Basic Information

Formula
Ba5AcSe6
Alex-ID
agm003676592
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
431.83
ų
Cell a
8.0860
Å
Cell b
8.0899
Å
Cell c
8.0866
Å
α angle
59.99
°
β angle
80.40
°
γ angle
70.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5AcSe6
Ba
5.00 · 41.7%
Ac
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0198
eV/atom
Corrected total energy
-58.9036
eV
Raw total energy
-58.9036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7266
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Ba5AcSe6

Computed at

2022-04-10 02:52:55.535583

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: agm003676592).

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 agm003676592
data_agm003676592
_cell_length_a     8.08603
_cell_length_b     8.08990
_cell_length_c     8.08664
_cell_angle_alpha  59.98669
_cell_angle_beta   80.39634
_cell_angle_gamma  70.51687
_cell_volume       431.82778
_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
  Ba1 Ba 0.50000 0.16920 0.66159 1.00000
  Ba2 Ba 1.00000 0.33387 0.33226 1.00000
  Ba3 Ba 0.50000 0.50000 0.00000 1.00000
  Ba4 Ba 0.00000 0.66613 0.66774 1.00000
  Ba5 Ba 0.50000 0.83080 0.33841 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.75803 0.08057 0.32059 1.00000
  Se2 Se 0.24197 0.59883 0.32059 1.00000
  Se3 Se 0.24347 0.23864 1.00000 1.00000
  Se4 Se 0.75653 0.76136 0.00000 1.00000
  Se5 Se 0.75803 0.40117 0.67941 1.00000
  Se6 Se 0.24197 0.91943 0.67941 1.00000
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