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Ce4PCl6

Alexandria ALEX

Alex-ID: agm012962871 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ce4PCl6
Alex-ID
agm012962871
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
746.58
ų
Cell a
4.0696
Å
Cell b
13.1236
Å
Cell c
13.9787
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4PCl6
Ce
8.00 · 36.4%
P
2.00 · 9.1%
Cl
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-2.2676
eV/atom
Corrected total energy
-123.2245
eV
Raw total energy
-123.2245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
49.7903
Total magnetisation
8.2314
μB

Additional Information

Prototype ID

AB4C6_46_spg55

Decomposition

Ce3PCl3 Ce2Cl5 Ce2PCl2

Computed at

2024-10-15 20:31:13.416371

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: agm012962871).

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 agm012962871
data_agm012962871
_cell_length_a     4.06963
_cell_length_b     13.12365
_cell_length_c     13.97873
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       746.58244
_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
  Ce1 Ce 0.00000 0.37722 0.65987 1.00000
  Ce2 Ce 0.00000 0.62278 0.34013 1.00000
  Ce3 Ce 0.00000 0.12278 0.15987 1.00000
  Ce4 Ce 0.00000 0.87722 0.84013 1.00000
  Ce5 Ce 0.50000 0.38076 0.41937 1.00000
  Ce6 Ce 0.50000 0.61924 0.58063 1.00000
  Ce7 Ce 0.50000 0.11924 0.91937 1.00000
  Ce8 Ce 0.50000 0.88076 0.08063 1.00000
  P1 P 0.00000 0.50000 0.50000 1.00000
  P2 P 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.50000 0.49479 0.75113 1.00000
  Cl2 Cl 0.50000 0.50521 0.24887 1.00000
  Cl3 Cl 0.50000 0.00521 0.25113 1.00000
  Cl4 Cl 0.50000 0.99479 0.74887 1.00000
  Cl5 Cl 0.50000 0.24757 0.58406 1.00000
  Cl6 Cl 0.50000 0.75243 0.41594 1.00000
  Cl7 Cl 0.50000 0.25243 0.08406 1.00000
  Cl8 Cl 0.50000 0.74757 0.91594 1.00000
  Cl9 Cl 0.00000 0.24971 0.83217 1.00000
  Cl10 Cl 0.00000 0.75029 0.16783 1.00000
  Cl11 Cl 0.00000 0.25029 0.33217 1.00000
  Cl12 Cl 0.00000 0.74971 0.66783 1.00000
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