CsBa3Al5(Te5Br)2

Alexandria ALEX

Alex-ID: agm010852069 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

CsBa3Al5(Te5Br)2

Alex-ID

agm010852069

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

774.05

Å³

Cell a

9.4206

Cell b

9.6397

Cell c

10.7839

α angle

116.54

β angle

114.91

γ angle

89.73

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsBa3Al5(Te5Br)2

1.00 · 4.8%

3.00 · 14.3%

5.00 · 23.8%

10.00 · 47.6%

2.00 · 9.5%

Energy & Stability

Energy above hull

0.0339

eV/atom

Formation energy

-1.0447

eV/atom

Corrected total energy

-82.0534

Raw total energy

-82.0534

Electronic Structure

Indirect band gap

2.2529

Direct band gap

2.2764

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D5E10_2_spg1

Decomposition

Ba(AlTe2)2 CsBa2Br5 CsAlTe2

Computed at

2025-02-06 21:09:20

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: agm010852069).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010852069
data_agm010852069
_cell_length_a     9.42058
_cell_length_b     9.63965
_cell_length_c     10.78393
_cell_angle_alpha  116.53885
_cell_angle_beta   114.90554
_cell_angle_gamma  89.73261
_cell_volume       774.05331
_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 0.50394 0.12381 0.76888 1.00000
  Ba1 Ba 0.24872 0.64651 0.77596 1.00000
  Ba2 Ba 0.88202 0.73634 0.22615 1.00000
  Ba3 Ba 0.35732 0.45297 0.22569 1.00000
  Al1 Al 0.92673 0.13642 0.65861 1.00000
  Al2 Al 0.74933 0.53027 0.68169 1.00000
  Al3 Al 0.85542 0.26697 0.33208 1.00000
  Al4 Al 0.47503 0.07787 0.33538 1.00000
  Al5 Al 0.99078 0.99839 0.99901 1.00000
  Te1 Te 0.65424 0.92284 0.46512 1.00000
  Te2 Te 0.83997 0.56400 0.49364 1.00000
  Te3 Te 0.06366 0.15475 0.49593 1.00000
  Te4 Te 0.45513 0.35798 0.53265 1.00000
  Te5 Te 0.96272 0.43549 0.86118 1.00000
  Te6 Te 0.55517 0.10861 0.14286 1.00000
  Te7 Te 0.12545 0.03250 0.83991 1.00000
  Te8 Te 0.71486 0.79951 0.87432 1.00000
  Te9 Te 0.95923 0.28846 0.14859 1.00000
  Te10 Te 0.19633 0.86862 0.14669 1.00000
  Br1 Br 0.49922 0.53202 0.02066 1.00000
  Br2 Br 0.23471 0.71569 0.47502 1.00000

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