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RbPaI3Cl

Alexandria ALEX

Alex-ID: agm024178978 · Space group: C2/m (#12)

Basic Information

Formula
RbPaI3Cl
Alex-ID
agm024178978
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
476.21
ų
Cell a
9.5013
Å
Cell b
9.5013
Å
Cell c
6.9752
Å
α angle
74.82
°
β angle
105.18
°
γ angle
127.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPaI3Cl
Rb
2.00 · 16.7%
Pa
2.00 · 16.7%
I
6.00 · 50.0%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-1.4062
eV/atom
Corrected total energy
-49.6156
eV
Raw total energy
-49.6156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
10.5259
Total magnetisation
2.8155
μB

Additional Information

Prototype ID

ABCD3_444_spg12

Decomposition

Rb2PaCl6 Rb2PaI6 PaI3 Pa

Computed at

2024-12-03 01:00:24

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: agm024178978).

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 agm024178978
data_agm024178978
_cell_length_a     9.50133
_cell_length_b     9.50133
_cell_length_c     6.97519
_cell_angle_alpha  74.81754
_cell_angle_beta   105.18246
_cell_angle_gamma  127.75330
_cell_volume       476.21352
_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 0.32424 0.67576 0.31490 1.00000
  Rb2 Rb 0.67576 0.32424 0.68510 1.00000
  Pa1 Pa 0.99997 0.00003 0.74648 1.00000
  Pa2 Pa 0.00003 0.99997 0.25352 1.00000
  I1 I 0.83052 0.16948 0.37931 1.00000
  I2 I 0.88414 0.65148 0.08325 1.00000
  I3 I 0.34852 0.11586 0.08325 1.00000
  I4 I 0.65148 0.88414 0.91675 1.00000
  I5 I 0.11586 0.34852 0.91675 1.00000
  I6 I 0.16948 0.83052 0.62069 1.00000
  Cl1 Cl 0.73004 0.73004 0.50000 1.00000
  Cl2 Cl 0.26996 0.26996 0.50000 1.00000
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