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HEAS Data Platform · Materials Science Database

Ba4TlIr

Alexandria ALEX

Alex-ID: agm003755313 · Space group: C2/c (#15)

Basic Information

Formula
Ba4TlIr
Alex-ID
agm003755313
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
493.99
ų
Cell a
7.0001
Å
Cell b
10.2307
Å
Cell c
8.9702
Å
α angle
114.88
°
β angle
99.88
°
γ angle
112.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4TlIr
Ba
8.00 · 66.7%
Tl
2.00 · 16.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-0.2039
eV/atom
Corrected total energy
-40.2836
eV
Raw total energy
-40.2836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0357
eV
DOS at Fermi level
7.8103
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Ba6Ir BaTl BaIr

Computed at

2022-04-18 07:06:26.918266

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: agm003755313).

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 agm003755313
data_agm003755313
_cell_length_a     7.00014
_cell_length_b     10.23071
_cell_length_c     8.97019
_cell_angle_alpha  114.87823
_cell_angle_beta   99.88037
_cell_angle_gamma  112.54000
_cell_volume       493.98630
_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 0.09515 0.21058 0.85105 1.00000
  Ba2 Ba 0.77476 0.72894 0.67453 1.00000
  Ba3 Ba 0.25590 0.64047 0.85105 1.00000
  Ba4 Ba 0.39977 0.94559 0.67453 1.00000
  Ba5 Ba 0.60023 0.05441 0.32547 1.00000
  Ba6 Ba 0.74410 0.35953 0.14895 1.00000
  Ba7 Ba 0.22524 0.27106 0.32547 1.00000
  Ba8 Ba 0.90485 0.78942 0.14895 1.00000
  Tl1 Tl 0.38055 0.63055 0.26109 1.00000
  Tl2 Tl 0.61945 0.36945 0.73891 1.00000
  Ir1 Ir 0.24993 0.99993 0.99986 1.00000
  Ir2 Ir 0.75007 0.00007 0.00014 1.00000
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