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Ce4P3Cl

Alexandria ALEX

Alex-ID: agm040432017 · Space group: Cmmm (#65)

Basic Information

Formula
Ce4P3Cl
Alex-ID
agm040432017
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
192.65
ų
Cell a
7.0702
Å
Cell b
7.0702
Å
Cell c
4.0872
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4P3Cl
Ce
4.00 · 50.0%
P
3.00 · 37.5%
Cl
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.6250
eV/atom
Corrected total energy
-54.2186
eV
Raw total energy
-54.2186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
18.7330
Total magnetisation
2.4111
μB

Additional Information

Prototype ID

AB3C4_1216_spg38

Decomposition

Ce4P3Cl

Computed at

2025-07-01 07:22:37

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: agm040432017).

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 agm040432017
data_agm040432017
_cell_length_a     7.07020
_cell_length_b     7.07020
_cell_length_c     4.08718
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.45108
_cell_volume       192.64816
_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 0.25990 0.25990 0.50000 1.00000
  Ce2 Ce 0.74010 0.74010 0.50000 1.00000
  Ce3 Ce 0.74566 0.25434 0.00000 1.00000
  Ce4 Ce 0.25434 0.74566 0.00000 1.00000
  P1 P 0.00000 0.50000 0.50000 1.00000
  P2 P 0.50000 0.50000 0.00000 1.00000
  P3 P 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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