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Pr7CCl12

Alexandria ALEX

Alex-ID: agm005777629 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pr7CCl12
Alex-ID
agm005777629
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
598.72
ų
Cell a
8.9836
Å
Cell b
8.9836
Å
Cell c
8.9836
Å
α angle
107.30
°
β angle
107.30
°
γ angle
107.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7CCl12
Pr
7.00 · 35.0%
C
1.00 · 5.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-2.2585
eV/atom
Corrected total energy
-102.9279
eV
Raw total energy
-102.9279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4563
Total magnetisation
0.0062
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Pr2Cl3 Pr4CCl5 PrCl3

Computed at

2023-07-15 14:47:23.349696

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: agm005777629).

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 agm005777629
data_agm005777629
_cell_length_a     8.98359
_cell_length_b     8.98359
_cell_length_c     8.98359
_cell_angle_alpha  107.30417
_cell_angle_beta   107.30416
_cell_angle_gamma  107.30417
_cell_volume       598.72339
_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 0.97080 0.68560 0.89169 1.00000
  Pr2 Pr 0.31440 0.10831 0.02920 1.00000
  Pr3 Pr 0.10831 0.02920 0.31440 1.00000
  Pr4 Pr 0.50000 0.50000 0.50000 1.00000
  Pr5 Pr 0.89169 0.97080 0.68560 1.00000
  Pr6 Pr 0.68560 0.89169 0.97080 1.00000
  Pr7 Pr 0.02920 0.31440 0.10831 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.92232 0.31260 0.77712 1.00000
  Cl2 Cl 0.68740 0.22288 0.07768 1.00000
  Cl3 Cl 0.46862 0.15778 0.38316 1.00000
  Cl4 Cl 0.84222 0.61684 0.53138 1.00000
  Cl5 Cl 0.22288 0.07768 0.68740 1.00000
  Cl6 Cl 0.61684 0.53138 0.84222 1.00000
  Cl7 Cl 0.38316 0.46862 0.15778 1.00000
  Cl8 Cl 0.77712 0.92232 0.31260 1.00000
  Cl9 Cl 0.15778 0.38316 0.46862 1.00000
  Cl10 Cl 0.53138 0.84222 0.61684 1.00000
  Cl11 Cl 0.31260 0.77712 0.92232 1.00000
  Cl12 Cl 0.07768 0.68740 0.22288 1.00000
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