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Ac8PRh3Cl4

Alexandria ALEX

Alex-ID: agm004736701 · Space group: R-3m (#166)

Basic Information

Formula
Ac8PRh3Cl4
Alex-ID
agm004736701
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
522.68
ų
Cell a
8.7708
Å
Cell b
9.3415
Å
Cell c
8.7705
Å
α angle
118.03
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8PRh3Cl4
Ac
8.00 · 50.0%
P
1.00 · 6.3%
Rh
3.00 · 18.8%
Cl
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0757
eV/atom
Formation energy
-1.4189
eV/atom
Corrected total energy
-88.0499
eV
Raw total energy
-88.0499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
9.4460
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Ac4P3Cl Ac2RhCl Ac2PCl2 Ac

Computed at

2022-07-10 08:01:22.130718

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: agm004736701).

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 agm004736701
data_agm004736701
_cell_length_a     8.77080
_cell_length_b     9.34148
_cell_length_c     8.77053
_cell_angle_alpha  118.03486
_cell_angle_beta   120.00102
_cell_angle_gamma  90.00000
_cell_volume       522.68452
_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
  Ac1 Ac 0.24005 0.70500 0.96528 1.00000
  Ac2 Ac 0.24006 0.70502 0.48012 1.00000
  Ac3 Ac 0.26494 0.29517 0.52988 1.00000
  Ac4 Ac 0.72523 0.70500 0.96528 1.00000
  Ac5 Ac 0.27477 0.29500 0.03472 1.00000
  Ac6 Ac 0.73506 0.70483 0.47012 1.00000
  Ac7 Ac 0.75994 0.29498 0.51988 1.00000
  Ac8 Ac 0.75995 0.29500 0.03472 1.00000
  P1 P 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
  Cl3 Cl 0.00000 0.00000 0.00000 1.00000
  Cl4 Cl 0.00000 0.00000 0.50000 1.00000
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