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Ba5TlIr

Alexandria ALEX

Alex-ID: agm005758971 · Space group: C2/c (#15)

Basic Information

Formula
Ba5TlIr
Alex-ID
agm005758971
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
691.88
ų
Cell a
8.2444
Å
Cell b
8.2444
Å
Cell c
11.0820
Å
α angle
99.25
°
β angle
99.25
°
γ angle
107.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5TlIr
Ba
10.00 · 71.4%
Tl
2.00 · 14.3%
Ir
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
-0.1791
eV/atom
Corrected total energy
-44.1899
eV
Raw total energy
-44.1899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
13.9473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_411_spg15

Decomposition

Ba6Ir BaTl BaIr

Computed at

2023-07-13 20:10:44.413389

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: agm005758971).

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 agm005758971
data_agm005758971
_cell_length_a     8.24436
_cell_length_b     8.24436
_cell_length_c     11.08201
_cell_angle_alpha  99.24900
_cell_angle_beta   99.24899
_cell_angle_gamma  107.37611
_cell_volume       691.87995
_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 0.38053 0.23928 0.02800 1.00000
  Ba2 Ba 0.32387 0.93676 0.62126 1.00000
  Ba3 Ba 0.23928 0.38053 0.52800 1.00000
  Ba4 Ba 0.89795 0.10205 0.75000 1.00000
  Ba5 Ba 0.06324 0.67613 0.87874 1.00000
  Ba6 Ba 0.93676 0.32387 0.12126 1.00000
  Ba7 Ba 0.10205 0.89795 0.25000 1.00000
  Ba8 Ba 0.76072 0.61947 0.47200 1.00000
  Ba9 Ba 0.67613 0.06324 0.37874 1.00000
  Ba10 Ba 0.61947 0.76072 0.97200 1.00000
  Tl1 Tl 0.62084 0.37916 0.75000 1.00000
  Tl2 Tl 0.37916 0.62084 0.25000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
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