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BaCa4Tl15

Alexandria ALEX

Alex-ID: agm006038359 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
BaCa4Tl15
Alex-ID
agm006038359
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
596.22
ų
Cell a
4.9261
Å
Cell b
4.9261
Å
Cell c
24.5700
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCa4Tl15
Ba
1.00 · 5.0%
Ca
4.00 · 20.0%
Tl
15.00 · 75.0%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.2378
eV/atom
Corrected total energy
-50.1820
eV
Raw total energy
-50.1820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C15_2_spg123

Decomposition

BaTl3 CaTl3

Computed at

2023-08-15 00:46:44.372684

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: agm006038359).

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 agm006038359
data_agm006038359
_cell_length_a     4.92608
_cell_length_b     4.92608
_cell_length_c     24.57002
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       596.22313
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.00000 1.00000 0.20661 1.00000
  Ca2 Ca 0.00000 1.00000 0.40177 1.00000
  Ca3 Ca 0.00000 0.00000 0.59823 1.00000
  Ca4 Ca 0.00000 0.00000 0.79339 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.20455 1.00000
  Tl3 Tl 0.50000 0.50000 0.40306 1.00000
  Tl4 Tl 0.50000 0.50000 0.59694 1.00000
  Tl5 Tl 0.50000 0.50000 0.79545 1.00000
  Tl6 Tl 0.50000 0.00000 0.10791 1.00000
  Tl7 Tl 0.50000 0.00000 0.30376 1.00000
  Tl8 Tl 0.50000 0.00000 0.50000 1.00000
  Tl9 Tl 0.50000 1.00000 0.69624 1.00000
  Tl10 Tl 0.50000 1.00000 0.89209 1.00000
  Tl11 Tl 0.00000 0.50000 0.10791 1.00000
  Tl12 Tl 0.00000 0.50000 0.30376 1.00000
  Tl13 Tl 0.00000 0.50000 0.50000 1.00000
  Tl14 Tl 0.00000 0.50000 0.69624 1.00000
  Tl15 Tl 0.00000 0.50000 0.89209 1.00000
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