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HEAS Data Platform · Materials Science Database

Pm7NiCl12

Alexandria ALEX

Alex-ID: agm005777384 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pm7NiCl12
Alex-ID
agm005777384
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
615.44
ų
Cell a
9.0874
Å
Cell b
9.0874
Å
Cell c
9.0874
Å
α angle
107.55
°
β angle
107.55
°
γ angle
107.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7NiCl12
Pm
7.00 · 35.0%
Ni
1.00 · 5.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2351
eV/atom
Corrected total energy
-98.7869
eV
Raw total energy
-98.7869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1616
eV
DOS at Fermi level
5.3714
Total magnetisation
0.7563
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

Pm7NiCl12

Computed at

2023-07-15 17:12:35.050747

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: agm005777384).

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 agm005777384
data_agm005777384
_cell_length_a     9.08743
_cell_length_b     9.08743
_cell_length_c     9.08743
_cell_angle_alpha  107.54620
_cell_angle_beta   107.54619
_cell_angle_gamma  107.54620
_cell_volume       615.43544
_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 0.97274 0.67808 0.88273 1.00000
  Pm2 Pm 0.32192 0.11727 0.02726 1.00000
  Pm3 Pm 0.11727 0.02726 0.32192 1.00000
  Pm4 Pm 0.50000 0.50000 0.50000 1.00000
  Pm5 Pm 0.88273 0.97274 0.67808 1.00000
  Pm6 Pm 0.67808 0.88273 0.97274 1.00000
  Pm7 Pm 0.02726 0.32192 0.11727 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.92212 0.31397 0.78797 1.00000
  Cl2 Cl 0.68603 0.21203 0.07788 1.00000
  Cl3 Cl 0.47197 0.16760 0.38264 1.00000
  Cl4 Cl 0.83240 0.61736 0.52803 1.00000
  Cl5 Cl 0.21203 0.07788 0.68603 1.00000
  Cl6 Cl 0.61736 0.52803 0.83240 1.00000
  Cl7 Cl 0.38264 0.47197 0.16760 1.00000
  Cl8 Cl 0.78797 0.92212 0.31397 1.00000
  Cl9 Cl 0.16760 0.38264 0.47197 1.00000
  Cl10 Cl 0.52803 0.83240 0.61736 1.00000
  Cl11 Cl 0.31397 0.78797 0.92212 1.00000
  Cl12 Cl 0.07788 0.68603 0.21203 1.00000
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