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CsBeNb

Alexandria ALEX

Alex-ID: agm003045558 · Space group: P-1 (#2)

Basic Information

Formula
CsBeNb
Alex-ID
agm003045558
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
177.67
ų
Cell a
13.2959
Å
Cell b
3.4950
Å
Cell c
3.8898
Å
α angle
90.00
°
β angle
81.84
°
γ angle
96.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBeNb
Cs
2.00 · 33.3%
Be
2.00 · 33.3%
Nb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5281
eV/atom
Formation energy
0.4065
eV/atom
Corrected total energy
-26.8657
eV
Raw total energy
-26.8657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
4.0589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_821_spg8

Decomposition

Be3Nb Cs Be2Nb3

Computed at

2015-04-05 23:04:33

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: agm003045558).

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 agm003045558
data_agm003045558
_cell_length_a     13.29587
_cell_length_b     3.49497
_cell_length_c     3.88983
_cell_angle_alpha  89.99989
_cell_angle_beta   81.83668
_cell_angle_gamma  96.72526
_cell_volume       177.66729
_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 0.82081 0.35960 0.82364 1.00000
  Cs2 Cs 0.44065 0.13525 0.52157 1.00000
  Be1 Be 0.07981 0.96993 0.69309 1.00000
  Be2 Be 0.18126 0.51517 0.64389 1.00000
  Nb1 Nb 0.20731 0.02689 0.13154 1.00000
  Nb2 Nb 0.05390 0.45843 0.20594 1.00000
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