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CsBe

Alexandria ALEX

Alex-ID: agm002036616 · Space group: Cm (#8)

Basic Information

Formula
CsBe
Alex-ID
agm002036616
Elements
2
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
201.96
ų
Cell a
4.3140
Å
Cell b
7.0805
Å
Cell c
7.1687
Å
α angle
86.51
°
β angle
72.63
°
γ angle
75.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBe
Cs
2.00 · 50.0%
Be
2.00 · 50.0%

Energy & Stability

Energy above hull
0.7498
eV/atom
Formation energy
0.7498
eV/atom
Corrected total energy
-6.1659
eV
Raw total energy
-6.1659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
3.2261
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB_174_spg74

Decomposition

Be Cs

Computed at

2021-09-28 22:01:08

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: agm002036616).

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 agm002036616
data_agm002036616
_cell_length_a     4.31398
_cell_length_b     7.08048
_cell_length_c     7.16870
_cell_angle_alpha  86.50619
_cell_angle_beta   72.63468
_cell_angle_gamma  75.13019
_cell_volume       201.96011
_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 0.01567 0.30279 0.80202 1.00000
  Cs2 Cs 0.00999 0.80169 0.30282 1.00000
  Be1 Be 0.25898 0.29235 0.29258 1.00000
  Be2 Be 0.74276 0.31001 0.31080 1.00000
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