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Pr7(CCl5)2

Alexandria ALEX

Alex-ID: agm007990000 · Space group: C2/m (#12)

Basic Information

Formula
Pr7(CCl5)2
Alex-ID
agm007990000
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
553.14
ų
Cell a
10.6392
Å
Cell b
10.6392
Å
Cell c
13.5352
Å
α angle
80.50
°
β angle
80.50
°
γ angle
21.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7(CCl5)2
Pr
7.00 · 36.8%
C
2.00 · 10.5%
Cl
10.00 · 52.6%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-2.0408
eV/atom
Corrected total energy
-103.2496
eV
Raw total energy
-103.2496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7343
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B7C10_6_spg12

Decomposition

Pr4CCl5 Pr4C2Cl5 PrCl3

Computed at

2024-05-02 15:57:03.299669

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: agm007990000).

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 agm007990000
data_agm007990000
_cell_length_a     10.63916
_cell_length_b     10.63916
_cell_length_c     13.53515
_cell_angle_alpha  80.50351
_cell_angle_beta   80.50351
_cell_angle_gamma  21.48415
_cell_volume       553.14234
_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
  Pr1 Pr 0.17793 0.17793 0.49097 1.00000
  Pr2 Pr 0.82207 0.82207 0.50903 1.00000
  Pr3 Pr 0.30574 0.30574 0.27714 1.00000
  Pr4 Pr 0.69426 0.69426 0.72286 1.00000
  Pr5 Pr 0.65622 0.65622 0.26282 1.00000
  Pr6 Pr 0.34378 0.34378 0.73718 1.00000
  Pr7 Pr 0.00000 0.00000 0.00000 1.00000
  C1 C 0.74108 0.74108 0.37090 1.00000
  C2 C 0.25892 0.25892 0.62910 1.00000
  Cl1 Cl 0.55369 0.55369 0.11080 1.00000
  Cl2 Cl 0.44631 0.44631 0.88920 1.00000
  Cl3 Cl 0.21933 0.21933 0.12979 1.00000
  Cl4 Cl 0.78067 0.78067 0.87021 1.00000
  Cl5 Cl 0.88537 0.88537 0.13897 1.00000
  Cl6 Cl 0.92539 0.92539 0.63570 1.00000
  Cl7 Cl 0.07461 0.07461 0.36430 1.00000
  Cl8 Cl 0.59435 0.59435 0.60795 1.00000
  Cl9 Cl 0.40565 0.40565 0.39205 1.00000
  Cl10 Cl 0.11463 0.11463 0.86103 1.00000
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