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CsPr6(CCl6)2

Alexandria ALEX

Alex-ID: agm020277539 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CsPr6(CCl6)2
Alex-ID
agm020277539
Elements
4
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
648.46
ų
Cell a
8.8720
Å
Cell b
8.9515
Å
Cell c
9.5012
Å
α angle
69.05
°
β angle
70.21
°
γ angle
72.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPr6(CCl6)2
Cs
1.00 · 4.8%
Pr
6.00 · 28.6%
C
2.00 · 9.5%
Cl
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2669
eV/atom
Corrected total energy
-110.6318
eV
Raw total energy
-110.6318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2779
eV
DOS at Fermi level
3.2377
Total magnetisation
0.5921
μB

Additional Information

Prototype ID

AB2C6D12_5_spg2

Decomposition

CsPr6(CCl6)2

Computed at

2025-03-18 12:38:56

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: agm020277539).

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 agm020277539
data_agm020277539
_cell_length_a     8.87201
_cell_length_b     8.95147
_cell_length_c     9.50117
_cell_angle_alpha  69.04969
_cell_angle_beta   70.21445
_cell_angle_gamma  72.27158
_cell_volume       648.46303
_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
  Cs1 Cs 0.50000 0.00000 0.00000 1.00000
  Pr1 Pr 0.96369 0.20627 0.59925 1.00000
  Pr2 Pr 0.03631 0.79373 0.40075 1.00000
  Pr3 Pr 0.13644 0.48183 0.16788 1.00000
  Pr4 Pr 0.71000 0.60094 0.47027 1.00000
  Pr5 Pr 0.29000 0.39906 0.52973 1.00000
  Pr6 Pr 0.86356 0.51817 0.83212 1.00000
  C1 C 0.03034 0.49498 0.42250 1.00000
  C2 C 0.96966 0.50502 0.57750 1.00000
  Cl1 Cl 0.36796 0.71566 0.42428 1.00000
  Cl2 Cl 0.63204 0.28434 0.57572 1.00000
  Cl3 Cl 0.20069 0.40748 0.86042 1.00000
  Cl4 Cl 0.79931 0.59252 0.13958 1.00000
  Cl5 Cl 0.17438 0.80356 0.08252 1.00000
  Cl6 Cl 0.72904 0.92534 0.34859 1.00000
  Cl7 Cl 0.44350 0.35817 0.22633 1.00000
  Cl8 Cl 0.91365 0.86030 0.70434 1.00000
  Cl9 Cl 0.82562 0.19644 0.91748 1.00000
  Cl10 Cl 0.08635 0.13970 0.29566 1.00000
  Cl11 Cl 0.55650 0.64183 0.77367 1.00000
  Cl12 Cl 0.27096 0.07466 0.65141 1.00000
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