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TlAsIrPbAuCl

Alexandria ALEX

Alex-ID: agm002054343 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
TlAsIrPbAuCl
Alex-ID
agm002054343
Elements
6
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
153.59
ų
Cell a
4.0411
Å
Cell b
4.0483
Å
Cell c
10.9496
Å
α angle
79.31
°
β angle
79.50
°
γ angle
61.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAsIrPbAuCl
Cl
1.00 · 16.7%
Ir
1.00 · 16.7%
As
1.00 · 16.7%
Pb
1.00 · 16.7%
Tl
1.00 · 16.7%
Au
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3041
eV/atom
Formation energy
-0.2846
eV/atom
Corrected total energy
-25.8239
eV
Raw total energy
-25.8239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2781
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDEF_116_spg8

Decomposition

PbAu TlCl As2Ir Ir

Computed at

2021-10-23 00:35:12

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: agm002054343).

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 agm002054343
data_agm002054343
_cell_length_a     4.04113
_cell_length_b     4.04833
_cell_length_c     10.94961
_cell_angle_alpha  79.30547
_cell_angle_beta   79.50199
_cell_angle_gamma  61.36469
_cell_volume       153.58670
_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
  Cl1 Cl 0.50951 0.20290 0.68640 1.00000
  Ir1 Ir 0.65858 0.36113 0.26227 1.00000
  As1 As 0.30347 0.00422 0.31767 1.00000
  Pb1 Pb 0.89692 0.59234 0.51038 1.00000
  Tl1 Tl 0.75731 0.46578 0.94873 1.00000
  Au1 Au 0.04374 0.74985 0.11304 1.00000
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