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PmTlCuCl6

Alexandria ALEX

Alex-ID: agm005089263 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
PmTlCuCl6
Alex-ID
agm005089263
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
556.06
ų
Cell a
6.7915
Å
Cell b
6.7915
Å
Cell c
13.9206
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTlCuCl6
Pm
2.00 · 11.1%
Tl
2.00 · 11.1%
Cu
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0592
eV/atom
Formation energy
-1.7536
eV/atom
Corrected total energy
-69.1644
eV
Raw total energy
-69.1644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.0161
Total magnetisation
2.0398
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

PmTl2Cl5 PmCl3 CuCl2

Computed at

2022-08-06 12:10:21.338408

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: agm005089263).

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 agm005089263
data_agm005089263
_cell_length_a     6.79148
_cell_length_b     6.79148
_cell_length_c     13.92065
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       556.05658
_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 0.33333 0.66667 0.25000 1.00000
  Pm2 Pm 0.66667 0.33333 0.75000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.66667 0.33333 0.25000 1.00000
  Cu2 Cu 0.33333 0.66667 0.75000 1.00000
  Cl1 Cl 0.64440 0.61575 0.14459 1.00000
  Cl2 Cl 0.97134 0.35559 0.14459 1.00000
  Cl3 Cl 0.35560 0.97134 0.64459 1.00000
  Cl4 Cl 0.02866 0.64441 0.85541 1.00000
  Cl5 Cl 0.38425 0.35559 0.35541 1.00000
  Cl6 Cl 0.97134 0.61575 0.35541 1.00000
  Cl7 Cl 0.61575 0.97134 0.85541 1.00000
  Cl8 Cl 0.64440 0.02866 0.35541 1.00000
  Cl9 Cl 0.02866 0.38425 0.64459 1.00000
  Cl10 Cl 0.38425 0.02866 0.14459 1.00000
  Cl11 Cl 0.61575 0.64441 0.64459 1.00000
  Cl12 Cl 0.35560 0.38425 0.85541 1.00000
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