Navigation

HEAS Data Platform · Materials Science Database

TlIr3

Alexandria ALEX

Alex-ID: agm005491011 · Space group: Pmmn (#59)

Basic Information

Formula
TlIr3
Alex-ID
agm005491011
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
131.14
ų
Cell a
4.6405
Å
Cell b
4.8776
Å
Cell c
5.7936
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlIr3
Tl
2.00 · 25.0%
Ir
6.00 · 75.0%

Energy & Stability

Energy above hull
0.5166
eV/atom
Formation energy
0.5166
eV/atom
Corrected total energy
-53.7660
eV
Raw total energy
-53.7660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
8.9328
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1670_spg59

Decomposition

Ir Tl

Computed at

2023-03-18 23:33:11.873239

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: agm005491011).

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 agm005491011
data_agm005491011
_cell_length_a     4.64055
_cell_length_b     4.87765
_cell_length_c     5.79355
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       131.13668
_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
  Tl1 Tl 0.00000 0.65362 0.00000 1.00000
  Tl2 Tl 0.50000 0.34638 0.50000 1.00000
  Ir1 Ir 0.50000 0.31192 0.00000 1.00000
  Ir2 Ir 0.00000 0.68808 0.50000 1.00000
  Ir3 Ir 0.00000 0.15434 0.25094 1.00000
  Ir4 Ir 0.00000 0.15434 0.74906 1.00000
  Ir5 Ir 0.50000 0.84566 0.75094 1.00000
  Ir6 Ir 0.50000 0.84566 0.24906 1.00000
Get direct link