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CsTaBe

Alexandria ALEX

Alex-ID: agm003043333 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CsTaBe
Alex-ID
agm003043333
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
174.63
ų
Cell a
3.8493
Å
Cell b
3.4510
Å
Cell c
13.3972
Å
α angle
97.31
°
β angle
98.33
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTaBe
Cs
2.00 · 33.3%
Be
2.00 · 33.3%
Ta
2.00 · 33.3%

Energy & Stability

Energy above hull
0.6131
eV/atom
Formation energy
0.4762
eV/atom
Corrected total energy
-30.0134
eV
Raw total energy
-30.0134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
3.2698
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

ABC_821_spg8

Decomposition

Ta3Be2 Cs TaBe3

Computed at

2023-03-28 09:06:20.990633

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: agm003043333).

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 agm003043333
data_agm003043333
_cell_length_a     3.84925
_cell_length_b     3.45101
_cell_length_c     13.39724
_cell_angle_alpha  97.31122
_cell_angle_beta   98.33082
_cell_angle_gamma  90.00529
_cell_volume       174.62579
_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 0.06684 0.41449 0.47814 1.00000
  Cs2 Cs 0.75497 0.60832 0.85666 1.00000
  Be1 Be 0.88594 0.23676 0.11626 1.00000
  Be2 Be 0.93744 0.78758 0.21862 1.00000
  Ta1 Ta 0.45067 0.30029 0.24481 1.00000
  Ta2 Ta 0.37262 0.72390 0.09004 1.00000
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