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Pm2TlI6

Alexandria ALEX

Alex-ID: agm005757982 · Space group: R3 (#146)

Basic Information

Formula
Pm2TlI6
Alex-ID
agm005757982
Elements
3
Sites
9
Space group
R3 (#146)
Crystal system
trigonal
Volume
424.69
ų
Cell a
8.2972
Å
Cell b
8.2970
Å
Cell c
8.5845
Å
α angle
61.10
°
β angle
61.10
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2TlI6
Pm
2.00 · 22.2%
Tl
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0884
eV/atom
Formation energy
-1.1740
eV/atom
Corrected total energy
-31.7342
eV
Raw total energy
-31.7342
eV

Electronic Structure

Indirect band gap
0.3671
eV
Direct band gap
0.6194
eV
DOS at Fermi level
0.0513
Total magnetisation
0.9874
μB

Additional Information

Prototype ID

AB2C6_1490_spg146

Decomposition

PmI3 Tl

Computed at

2023-07-07 12:02:43.625577

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: agm005757982).

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 agm005757982
data_agm005757982
_cell_length_a     8.29719
_cell_length_b     8.29699
_cell_length_c     8.58448
_cell_angle_alpha  61.10109
_cell_angle_beta   61.10164
_cell_angle_gamma  59.99678
_cell_volume       424.69002
_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
  Pm1 Pm 0.29353 0.29353 0.11942 1.00000
  Pm2 Pm 0.46330 0.46330 0.61009 1.00000
  Tl1 Tl 0.79329 0.79332 0.62005 1.00000
  I1 I 0.53306 0.24291 0.35146 1.00000
  I2 I 0.24293 0.87258 0.35145 1.00000
  I3 I 0.87257 0.53305 0.35146 1.00000
  I4 I 0.34708 0.70022 0.86437 1.00000
  I5 I 0.70022 0.08832 0.86438 1.00000
  I6 I 0.08833 0.34708 0.86437 1.00000
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