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Ba4TlAs

Alexandria ALEX

Alex-ID: agm005808986 · Space group: C2/c (#15)

Basic Information

Formula
Ba4TlAs
Alex-ID
agm005808986
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
559.56
ų
Cell a
8.0865
Å
Cell b
9.3690
Å
Cell c
9.3690
Å
α angle
109.94
°
β angle
108.22
°
γ angle
108.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4TlAs
Ba
8.00 · 66.7%
Tl
2.00 · 16.7%
As
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-0.5612
eV/atom
Corrected total energy
-36.1485
eV
Raw total energy
-36.1485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
11.5976
Total magnetisation
0.1195
μB

Additional Information

Prototype ID

ABC4_1389_spg15

Decomposition

Ba4Tl Ba2Tl Ba20As13

Computed at

2023-07-27 04:15:09.262602

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: agm005808986).

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 agm005808986
data_agm005808986
_cell_length_a     8.08654
_cell_length_b     9.36904
_cell_length_c     9.36904
_cell_angle_alpha  109.93703
_cell_angle_beta   108.22440
_cell_angle_gamma  108.22440
_cell_volume       559.55600
_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 0.78144 0.65622 0.77494 1.00000
  Ba2 Ba 0.07143 0.94455 0.27766 1.00000
  Ba3 Ba 0.71856 0.22506 0.34378 1.00000
  Ba4 Ba 0.42857 0.72234 0.05545 1.00000
  Ba5 Ba 0.57143 0.27766 0.94455 1.00000
  Ba6 Ba 0.28144 0.77494 0.65622 1.00000
  Ba7 Ba 0.92857 0.05545 0.72234 1.00000
  Ba8 Ba 0.21856 0.34378 0.22506 1.00000
  Tl1 Tl 0.75000 0.63637 0.36363 1.00000
  Tl2 Tl 0.25000 0.36363 0.63637 1.00000
  As1 As 0.25000 0.99559 0.00441 1.00000
  As2 As 0.75000 0.00441 0.99559 1.00000
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