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Ba4CaTl2

Alexandria ALEX

Alex-ID: agm003459909 · Space group: P1 (#1)

Basic Information

Formula
Ba4CaTl2
Alex-ID
agm003459909
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
661.44
ų
Cell a
7.8705
Å
Cell b
11.2017
Å
Cell c
13.7920
Å
α angle
125.21
°
β angle
125.99
°
γ angle
92.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4CaTl2
Ba
8.00 · 57.1%
Ca
2.00 · 14.3%
Tl
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0990
eV/atom
Formation energy
-0.1769
eV/atom
Corrected total energy
-31.3275
eV
Raw total energy
-31.3275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0261
eV
DOS at Fermi level
16.6140
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

AB2C4_1070_spg1

Decomposition

Ba4Tl Ba2Tl Ca8Tl3

Computed at

2022-02-16 07:34:09.820987

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: agm003459909).

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 agm003459909
data_agm003459909
_cell_length_a     7.87047
_cell_length_b     11.20171
_cell_length_c     13.79202
_cell_angle_alpha  125.20824
_cell_angle_beta   125.99097
_cell_angle_gamma  92.11263
_cell_volume       661.44349
_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 0.15554 0.28005 0.47454 1.00000
  Ba2 Ba 0.37489 0.55842 0.17786 1.00000
  Ba3 Ba 0.76106 0.55913 0.57815 1.00000
  Ba4 Ba 0.51365 0.06206 0.57646 1.00000
  Ba5 Ba 0.39923 0.00276 0.20433 1.00000
  Ba6 Ba 0.12826 0.04146 0.76176 1.00000
  Ba7 Ba 0.59048 0.77857 0.95233 1.00000
  Ba8 Ba 0.72802 0.51024 0.05293 1.00000
  Ca1 Ca 0.21032 0.67332 0.50136 1.00000
  Ca2 Ca 0.90656 0.17001 0.04395 1.00000
  Tl1 Tl 0.84550 0.53560 0.84875 1.00000
  Tl2 Tl 0.89011 0.92157 0.38953 1.00000
  Tl3 Tl 0.66875 0.29749 0.20475 1.00000
  Tl4 Tl 0.07762 0.35930 0.73330 1.00000
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