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Pm7ZnCl12

Alexandria ALEX

Alex-ID: agm005807423 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pm7ZnCl12
Alex-ID
agm005807423
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
601.77
ų
Cell a
9.1134
Å
Cell b
9.1134
Å
Cell c
9.1134
Å
α angle
108.55
°
β angle
108.55
°
γ angle
108.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7ZnCl12
Pm
7.00 · 35.0%
Zn
1.00 · 5.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-2.1981
eV/atom
Corrected total energy
-93.5417
eV
Raw total energy
-93.5417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9752
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Pm2Cl3 Pm3ZnCl3 PmCl3

Computed at

2023-07-15 17:00:43.133949

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: agm005807423).

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 agm005807423
data_agm005807423
_cell_length_a     9.11340
_cell_length_b     9.11340
_cell_length_c     9.11340
_cell_angle_alpha  108.54725
_cell_angle_beta   108.54722
_cell_angle_gamma  108.54725
_cell_volume       601.77265
_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 0.95783 0.65834 0.87251 1.00000
  Pm2 Pm 0.34166 0.12749 0.04217 1.00000
  Pm3 Pm 0.12749 0.04217 0.34166 1.00000
  Pm4 Pm 0.50000 0.50000 0.50000 1.00000
  Pm5 Pm 0.87251 0.95783 0.65834 1.00000
  Pm6 Pm 0.65834 0.87251 0.95783 1.00000
  Pm7 Pm 0.04217 0.34166 0.12749 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.92026 0.30536 0.78356 1.00000
  Cl2 Cl 0.69464 0.21644 0.07974 1.00000
  Cl3 Cl 0.47947 0.16515 0.39078 1.00000
  Cl4 Cl 0.83485 0.60922 0.52053 1.00000
  Cl5 Cl 0.21644 0.07974 0.69464 1.00000
  Cl6 Cl 0.60922 0.52053 0.83485 1.00000
  Cl7 Cl 0.39078 0.47947 0.16515 1.00000
  Cl8 Cl 0.78356 0.92026 0.30536 1.00000
  Cl9 Cl 0.16515 0.39078 0.47947 1.00000
  Cl10 Cl 0.52053 0.83485 0.60922 1.00000
  Cl11 Cl 0.30536 0.78356 0.92026 1.00000
  Cl12 Cl 0.07974 0.69464 0.21644 1.00000
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