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Pm2Tl5Cl12

Alexandria ALEX

Alex-ID: agm005658253 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Tl5Cl12
Alex-ID
agm005658253
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
587.93
ų
Cell a
7.5422
Å
Cell b
9.5351
Å
Cell c
9.5351
Å
α angle
62.74
°
β angle
76.97
°
γ angle
76.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Tl5Cl12
Pm
2.00 · 10.5%
Tl
5.00 · 26.3%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0679
eV/atom
Formation energy
-1.8581
eV/atom
Corrected total energy
-71.6822
eV
Raw total energy
-71.6821
eV

Electronic Structure

Indirect band gap
0.0074
eV
Direct band gap
0.0919
eV
DOS at Fermi level
6.4022
Total magnetisation
0.3946
μB

Additional Information

Prototype ID

A2B5C12_282_spg12

Decomposition

TlCl2 PmTl2Cl5

Computed at

2023-06-23 05:18:13.668675

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: agm005658253).

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 agm005658253
data_agm005658253
_cell_length_a     7.54220
_cell_length_b     9.53507
_cell_length_c     9.53507
_cell_angle_alpha  62.73973
_cell_angle_beta   76.97127
_cell_angle_gamma  76.97126
_cell_volume       587.92777
_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 1.00000 0.74754 0.25246 1.00000
  Pm2 Pm 0.00000 0.25246 0.74754 1.00000
  Tl1 Tl 0.00245 0.24343 0.24343 1.00000
  Tl2 Tl 0.50620 0.35299 0.35299 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.49380 0.64701 0.64701 1.00000
  Tl5 Tl 0.99755 0.75657 0.75657 1.00000
  Cl1 Cl 0.18655 0.92265 0.92265 1.00000
  Cl2 Cl 0.21166 0.14232 0.53055 1.00000
  Cl3 Cl 0.21166 0.53055 0.14232 1.00000
  Cl4 Cl 0.74634 0.09612 0.71069 1.00000
  Cl5 Cl 0.74634 0.71069 0.09612 1.00000
  Cl6 Cl 0.80372 0.47646 0.47646 1.00000
  Cl7 Cl 0.19628 0.52354 0.52354 1.00000
  Cl8 Cl 0.25366 0.90388 0.28931 1.00000
  Cl9 Cl 0.25366 0.28931 0.90388 1.00000
  Cl10 Cl 0.78834 0.85768 0.46945 1.00000
  Cl11 Cl 0.78834 0.46945 0.85768 1.00000
  Cl12 Cl 0.81345 0.07735 0.07735 1.00000
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