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CsBeNb

Alexandria ALEX

Alex-ID: agm003045563 · Space group: P1 (#1)

Basic Information

Formula
CsBeNb
Alex-ID
agm003045563
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
195.07
ų
Cell a
3.5846
Å
Cell b
13.0075
Å
Cell c
4.6529
Å
α angle
83.17
°
β angle
67.36
°
γ angle
97.55
°

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
0.7389
eV/atom
Formation energy
0.6173
eV/atom
Corrected total energy
-25.6011
eV
Raw total energy
-25.6011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
5.1208
Total magnetisation
0.2566
μB

Additional Information

Prototype ID

ABC_660_spg8

Decomposition

Be3Nb Cs Be2Nb3

Computed at

2015-04-05 23:33:41

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: agm003045563).

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 agm003045563
data_agm003045563
_cell_length_a     3.58462
_cell_length_b     13.00749
_cell_length_c     4.65287
_cell_angle_alpha  83.17215
_cell_angle_beta   67.36331
_cell_angle_gamma  97.54827
_cell_volume       195.06752
_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 0.31309 0.83777 0.93176 1.00000
  Cs2 Cs 0.27104 0.44856 0.59570 1.00000
  Be1 Be 0.72791 0.19789 0.44483 1.00000
  Be2 Be 0.37728 0.24522 0.19145 1.00000
  Nb1 Nb 0.98683 0.15975 0.89081 1.00000
  Nb2 Nb 0.21206 0.06219 0.34724 1.00000
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