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Ca7PCl12

Alexandria ALEX

Alex-ID: agm005808414 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ca7PCl12
Alex-ID
agm005808414
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
618.31
ų
Cell a
9.1508
Å
Cell b
9.1508
Å
Cell c
9.1508
Å
α angle
108.08
°
β angle
108.08
°
γ angle
108.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca7PCl12
Ca
7.00 · 35.0%
P
1.00 · 5.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0818
eV/atom
Formation energy
-2.5439
eV/atom
Corrected total energy
-85.3486
eV
Raw total energy
-85.3486
eV

Electronic Structure

Indirect band gap
0.5986
eV
Direct band gap
0.6024
eV
DOS at Fermi level
-0.3532
Total magnetisation
1.0350
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

Ca3PCl3 Ca5P8 CaCl2

Computed at

2023-07-16 05:38:56.872627

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: agm005808414).

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 agm005808414
data_agm005808414
_cell_length_a     9.15084
_cell_length_b     9.15084
_cell_length_c     9.15084
_cell_angle_alpha  108.08466
_cell_angle_beta   108.08467
_cell_angle_gamma  108.08466
_cell_volume       618.30513
_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
  Ca1 Ca 0.97999 0.64975 0.87617 1.00000
  Ca2 Ca 0.35025 0.12383 0.02001 1.00000
  Ca3 Ca 0.12383 0.02001 0.35025 1.00000
  Ca4 Ca 0.50000 0.50000 0.50000 1.00000
  Ca5 Ca 0.87617 0.97999 0.64975 1.00000
  Ca6 Ca 0.64975 0.87617 0.97999 1.00000
  Ca7 Ca 0.02001 0.35025 0.12383 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.92013 0.31351 0.79223 1.00000
  Cl2 Cl 0.68649 0.20777 0.07987 1.00000
  Cl3 Cl 0.44098 0.16205 0.35794 1.00000
  Cl4 Cl 0.83795 0.64206 0.55902 1.00000
  Cl5 Cl 0.20777 0.07987 0.68649 1.00000
  Cl6 Cl 0.64206 0.55902 0.83795 1.00000
  Cl7 Cl 0.35794 0.44098 0.16205 1.00000
  Cl8 Cl 0.79223 0.92013 0.31351 1.00000
  Cl9 Cl 0.16205 0.35794 0.44098 1.00000
  Cl10 Cl 0.55902 0.83795 0.64206 1.00000
  Cl11 Cl 0.31351 0.79223 0.92013 1.00000
  Cl12 Cl 0.07987 0.68649 0.20777 1.00000
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