Navigation

HEAS Data Platform · Materials Science Database

Pr2Tl5I12

Alexandria ALEX

Alex-ID: agm005658090 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Tl5I12
Alex-ID
agm005658090
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
919.29
ų
Cell a
9.1260
Å
Cell b
10.6048
Å
Cell c
11.1800
Å
α angle
107.75
°
β angle
90.00
°
γ angle
115.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Tl5I12
Pr
2.00 · 10.5%
Tl
5.00 · 26.3%
I
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
-0.8920
eV/atom
Corrected total energy
-56.9489
eV
Raw total energy
-56.9489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9136
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B5C12_109_spg12

Decomposition

PrTl2I5 TlI I

Computed at

2023-06-27 14:07:19.748641

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: agm005658090).

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 agm005658090
data_agm005658090
_cell_length_a     9.12598
_cell_length_b     10.60477
_cell_length_c     11.17998
_cell_angle_alpha  107.75440
_cell_angle_beta   90.00000
_cell_angle_gamma  115.48514
_cell_volume       919.29016
_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
  Pr1 Pr 0.74627 1.00000 1.00000 1.00000
  Pr2 Pr 0.25373 0.00000 0.00000 1.00000
  Tl1 Tl 0.27815 0.55629 0.62699 1.00000
  Tl2 Tl 0.31632 0.63263 0.18413 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.68368 0.36737 0.81587 1.00000
  Tl5 Tl 0.72185 0.44371 0.37301 1.00000
  I1 I 0.99936 0.99871 0.19258 1.00000
  I2 I 0.09568 0.65720 0.90622 1.00000
  I3 I 0.56152 0.65720 0.90622 1.00000
  I4 I 0.11514 0.73924 0.44118 1.00000
  I5 I 0.62409 0.73924 0.44118 1.00000
  I6 I 0.49293 0.98586 0.79375 1.00000
  I7 I 0.50707 0.01414 0.20625 1.00000
  I8 I 0.88486 0.26076 0.55882 1.00000
  I9 I 0.37591 0.26076 0.55882 1.00000
  I10 I 0.90432 0.34280 0.09378 1.00000
  I11 I 0.43848 0.34280 0.09378 1.00000
  I12 I 0.00064 0.00129 0.80742 1.00000
Get direct link