Navigation

HEAS Data Platform · Materials Science Database

Cs3PaCl7

Alexandria ALEX

Alex-ID: agm005960286 · Space group: Cm (#8)

Basic Information

Formula
Cs3PaCl7
Alex-ID
agm005960286
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
441.71
ų
Cell a
8.0007
Å
Cell b
8.0007
Å
Cell c
8.7866
Å
α angle
63.16
°
β angle
63.16
°
γ angle
85.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3PaCl7
Cs
3.00 · 27.3%
Pa
1.00 · 9.1%
Cl
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0376
eV/atom
Formation energy
-2.3608
eV/atom
Corrected total energy
-46.8140
eV
Raw total energy
-46.8140
eV

Electronic Structure

Indirect band gap
0.4381
eV
Direct band gap
0.4397
eV
DOS at Fermi level
0.8618
Total magnetisation
1.0031
μB

Additional Information

Prototype ID

AB3C7_200_spg8

Decomposition

Cs2PaCl6 CsCl

Computed at

2023-08-11 15:34:33.195111

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: agm005960286).

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 agm005960286
data_agm005960286
_cell_length_a     8.00068
_cell_length_b     8.00068
_cell_length_c     8.78655
_cell_angle_alpha  63.15806
_cell_angle_beta   63.15805
_cell_angle_gamma  85.78991
_cell_volume       441.71203
_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 0.76703 0.23033 0.48805 1.00000
  Cs2 Cs 0.50672 0.50672 0.91701 1.00000
  Cs3 Cs 0.23033 0.76703 0.48805 1.00000
  Pa1 Pa 0.95510 0.95510 0.03924 1.00000
  Cl1 Cl 0.13035 0.13035 0.14066 1.00000
  Cl2 Cl 0.65242 0.12217 0.19358 1.00000
  Cl3 Cl 0.98498 0.29440 0.74036 1.00000
  Cl4 Cl 0.12217 0.65242 0.19358 1.00000
  Cl5 Cl 0.67375 0.67375 0.41234 1.00000
  Cl6 Cl 0.29440 0.98498 0.74036 1.00000
  Cl7 Cl 0.80774 0.80774 0.89677 1.00000
Get direct link