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CsBeSb2Te

Alexandria ALEX

Alex-ID: agm001782964 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CsBeSb2Te
Alex-ID
agm001782964
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
271.48
ų
Cell a
6.4448
Å
Cell b
6.4448
Å
Cell c
6.5362
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBeSb2Te
Cs
1.00 · 20.0%
Sb
2.00 · 40.0%
Te
1.00 · 20.0%
Be
1.00 · 20.0%

Energy & Stability

Energy above hull
2.2618
eV/atom
Formation energy
1.8537
eV/atom
Corrected total energy
-6.7006
eV
Raw total energy
-6.7006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.3395
Total magnetisation
0.8684
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Cs2BeTe2 Sb Be

Computed at

2020-02-10 23:25:25

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: agm001782964).

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 agm001782964
data_agm001782964
_cell_length_a     6.44481
_cell_length_b     6.44481
_cell_length_c     6.53620
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.48468
_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 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.50000 0.00000 1.00000
  Sb2 Sb 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Be1 Be 0.50000 0.50000 0.50000 1.00000
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