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RbPmAgCl5

Alexandria ALEX

Alex-ID: agm005067751 · Space group: C2/c (#15)

Basic Information

Formula
RbPmAgCl5
Alex-ID
agm005067751
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
550.56
ų
Cell a
7.7753
Å
Cell b
7.7753
Å
Cell c
10.3642
Å
α angle
102.40
°
β angle
102.40
°
γ angle
108.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPmAgCl5
Rb
2.00 · 12.5%
Pm
2.00 · 12.5%
Ag
2.00 · 12.5%
Cl
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-2.1289
eV/atom
Corrected total energy
-63.7398
eV
Raw total energy
-63.7398
eV

Electronic Structure

Indirect band gap
3.3291
eV
Direct band gap
3.3291
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

Rb2PmCl5 PmCl3 AgCl

Computed at

2022-07-12 16:42:00.033967

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: agm005067751).

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 agm005067751
data_agm005067751
_cell_length_a     7.77528
_cell_length_b     7.77528
_cell_length_c     10.36424
_cell_angle_alpha  102.40370
_cell_angle_beta   102.40370
_cell_angle_gamma  108.96730
_cell_volume       550.55769
_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
  Rb1 Rb 0.34325 0.65675 0.25000 1.00000
  Rb2 Rb 0.65675 0.34325 0.75000 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.68709 0.31291 0.25000 1.00000
  Ag2 Ag 0.31291 0.68709 0.75000 1.00000
  Cl1 Cl 0.07384 0.92616 0.25000 1.00000
  Cl2 Cl 0.92616 0.07384 0.75000 1.00000
  Cl3 Cl 0.90849 0.30283 0.09583 1.00000
  Cl4 Cl 0.09151 0.69717 0.90417 1.00000
  Cl5 Cl 0.69717 0.09151 0.40417 1.00000
  Cl6 Cl 0.30283 0.90849 0.59583 1.00000
  Cl7 Cl 0.74765 0.63403 0.43381 1.00000
  Cl8 Cl 0.25235 0.36597 0.56619 1.00000
  Cl9 Cl 0.36597 0.25235 0.06619 1.00000
  Cl10 Cl 0.63403 0.74765 0.93381 1.00000
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