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Ba4Tl2Zn

Alexandria ALEX

Alex-ID: agm096164181 · Space group: P2/m (#10)

Basic Information

Formula
Ba4Tl2Zn
Alex-ID
agm096164181
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
314.46
ų
Cell a
5.3011
Å
Cell b
5.8230
Å
Cell c
10.1871
Å
α angle
90.00
°
β angle
89.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Tl2Zn
Ba
4.00 · 57.1%
Tl
2.00 · 28.6%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1236
eV/atom
Formation energy
-0.1768
eV/atom
Corrected total energy
-14.9392
eV
Raw total energy
-14.9392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0290
eV
DOS at Fermi level
7.0922
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_6183_spg47

Decomposition

Ba2Tl BaTl BaZn2

Computed at

2025-04-11 15:25:46

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: agm096164181).

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 agm096164181
data_agm096164181
_cell_length_a     5.30107
_cell_length_b     5.82302
_cell_length_c     10.18710
_cell_angle_alpha  90.00000
_cell_angle_beta   89.96671
_cell_angle_gamma  90.00000
_cell_volume       314.45754
_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 0.27044 0.50000 0.67495 1.00000
  Ba2 Ba 0.25206 0.00000 0.16175 1.00000
  Ba3 Ba 0.74794 0.00000 0.83825 1.00000
  Ba4 Ba 0.72956 0.50000 0.32505 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
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