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Cs2Ac(BeSe2)2

Alexandria ALEX

Alex-ID: agm004559622 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Ac(BeSe2)2
Alex-ID
agm004559622
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.60
ų
Cell a
4.0636
Å
Cell b
9.0854
Å
Cell c
8.3664
Å
α angle
112.84
°
β angle
104.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ac(BeSe2)2
Cs
2.00 · 22.2%
Ac
1.00 · 11.1%
Be
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1990
eV/atom
Formation energy
-1.0677
eV/atom
Corrected total energy
-36.8458
eV
Raw total energy
-36.8458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1031
eV
DOS at Fermi level
3.2655
Total magnetisation
0.2525
μB

Additional Information

Prototype ID

AB2C2D4_191_spg12

Decomposition

CsAcSe2 Cs2BeSe2 Be BeSe

Computed at

2022-06-19 10:32:44.081381

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: agm004559622).

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 agm004559622
data_agm004559622
_cell_length_a     4.06356
_cell_length_b     9.08541
_cell_length_c     8.36639
_cell_angle_alpha  112.84210
_cell_angle_beta   104.05484
_cell_angle_gamma  90.00000
_cell_volume       274.59589
_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
  Cs1 Cs 0.13254 0.55551 0.26508 1.00000
  Cs2 Cs 0.86746 0.44449 0.73492 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.67225 0.96503 0.34449 1.00000
  Be2 Be 0.32775 0.03497 0.65551 1.00000
  Se1 Se 0.20922 0.11967 0.41845 1.00000
  Se2 Se 0.79078 0.88033 0.58155 1.00000
  Se3 Se 0.53665 0.76612 0.07331 1.00000
  Se4 Se 0.46335 0.23388 0.92669 1.00000
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