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BaTa2BeCl

Alexandria ALEX

Alex-ID: agm001436751 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
BaTa2BeCl
Alex-ID
agm001436751
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
143.39
ų
Cell a
4.4086
Å
Cell b
7.3774
Å
Cell c
4.4086
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTa2BeCl
Be
1.00 · 20.0%
Cl
1.00 · 20.0%
Ba
1.00 · 20.0%
Ta
2.00 · 40.0%

Energy & Stability

Energy above hull
1.5892
eV/atom
Formation energy
0.6028
eV/atom
Corrected total energy
-27.5942
eV
Raw total energy
-27.5942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3681
Total magnetisation
1.0285
μB

Additional Information

Prototype ID

ABCD2_45_spg123

Decomposition

Ta2Be BaCl2 Ba

Computed at

2016-08-16 23:54:33

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: agm001436751).

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 agm001436751
data_agm001436751
_cell_length_a     4.40862
_cell_length_b     7.37736
_cell_length_c     4.40862
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       143.38591
_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
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.00000 0.50000 0.00000 1.00000
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Ta2 Ta 0.50000 0.00000 0.00000 1.00000
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