Navigation

HEAS Data Platform · Materials Science Database

Tl4PdI8

Alexandria ALEX

Alex-ID: agm098136262 · Space group: P1 (#1)

Basic Information

Formula
Tl4PdI8
Alex-ID
agm098136262
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
578.28
ų
Cell a
4.8703
Å
Cell b
12.5685
Å
Cell c
12.1235
Å
α angle
61.99
°
β angle
116.62
°
γ angle
109.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4PdI8
Tl
4.00 · 30.8%
Pd
1.00 · 7.7%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0677
eV/atom
Formation energy
-0.3937
eV/atom
Corrected total energy
-32.1776
eV
Raw total energy
-32.1776
eV

Electronic Structure

Indirect band gap
0.7757
eV
Direct band gap
0.8576
eV
DOS at Fermi level
-0.3474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1607_spg8

Decomposition

PdI2 I TlI

Computed at

2025-06-22 11:46:52

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: agm098136262).

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 agm098136262
data_agm098136262
_cell_length_a     4.87033
_cell_length_b     12.56849
_cell_length_c     12.12349
_cell_angle_alpha  61.99492
_cell_angle_beta   116.61725
_cell_angle_gamma  109.64600
_cell_volume       578.28273
_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 0.07496 0.87727 0.10905 1.00000
  Tl2 Tl 0.02256 0.41705 0.07413 1.00000
  Tl3 Tl 0.75565 0.60315 0.50376 1.00000
  Tl4 Tl 0.12125 0.06714 0.42786 1.00000
  Pd1 Pd 0.68066 0.02863 0.90715 1.00000
  I1 I 0.70442 0.10215 0.08285 1.00000
  I2 I 0.37601 0.67401 0.16210 1.00000
  I3 I 0.39627 0.60697 0.80796 1.00000
  I4 I 0.36786 0.19083 0.69033 1.00000
  I5 I 0.35119 0.82897 0.41173 1.00000
  I6 I 0.66829 0.29088 0.30779 1.00000
  I7 I 0.36177 0.39953 0.75196 1.00000
  I8 I 0.61911 0.91343 0.76335 1.00000
Get direct link