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Pm7TlCl12

Alexandria ALEX

Alex-ID: agm005807694 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pm7TlCl12
Alex-ID
agm005807694
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
602.42
ų
Cell a
9.2798
Å
Cell b
9.2798
Å
Cell c
9.2798
Å
α angle
110.02
°
β angle
110.02
°
γ angle
110.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7TlCl12
Pm
7.00 · 35.0%
Tl
1.00 · 5.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-2.1733
eV/atom
Corrected total energy
-94.1330
eV
Raw total energy
-94.1330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
3.9808
Total magnetisation
1.6916
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Pm2Cl3 PmTl PmCl3

Computed at

2023-07-15 16:58:17.421911

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: agm005807694).

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 agm005807694
data_agm005807694
_cell_length_a     9.27976
_cell_length_b     9.27976
_cell_length_c     9.27976
_cell_angle_alpha  110.01656
_cell_angle_beta   110.01654
_cell_angle_gamma  110.01656
_cell_volume       602.42051
_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 0.93440 0.62835 0.84287 1.00000
  Pm2 Pm 0.37165 0.15713 0.06560 1.00000
  Pm3 Pm 0.15713 0.06560 0.37165 1.00000
  Pm4 Pm 0.50000 0.50000 0.50000 1.00000
  Pm5 Pm 0.84287 0.93440 0.62835 1.00000
  Pm6 Pm 0.62835 0.84287 0.93440 1.00000
  Pm7 Pm 0.06560 0.37165 0.15713 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.91802 0.29744 0.79241 1.00000
  Cl2 Cl 0.70256 0.20759 0.08198 1.00000
  Cl3 Cl 0.49048 0.16430 0.39413 1.00000
  Cl4 Cl 0.83570 0.60587 0.50952 1.00000
  Cl5 Cl 0.20759 0.08198 0.70256 1.00000
  Cl6 Cl 0.60587 0.50952 0.83570 1.00000
  Cl7 Cl 0.39413 0.49048 0.16430 1.00000
  Cl8 Cl 0.79241 0.91802 0.29744 1.00000
  Cl9 Cl 0.16430 0.39413 0.49048 1.00000
  Cl10 Cl 0.50952 0.83570 0.60587 1.00000
  Cl11 Cl 0.29744 0.79241 0.91802 1.00000
  Cl12 Cl 0.08198 0.70256 0.20759 1.00000
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