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Cs2RbPmI6

Alexandria ALEX

Alex-ID: agm064965950 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Cs2RbPmI6
Alex-ID
agm064965950
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
566.64
ų
Cell a
9.3306
Å
Cell b
9.3306
Å
Cell c
9.3306
Å
α angle
59.41
°
β angle
59.41
°
γ angle
59.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RbPmI6
Cs
2.00 · 20.0%
Rb
1.00 · 10.0%
Pm
1.00 · 10.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-1.5025
eV/atom
Corrected total energy
-31.7565
eV
Raw total energy
-31.7565
eV

Electronic Structure

Indirect band gap
3.5265
eV
Direct band gap
3.5345
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2154_spg2

Decomposition

Cs2RbPmI6

Computed at

2025-01-16 01:36:13

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: agm064965950).

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 agm064965950
data_agm064965950
_cell_length_a     9.33060
_cell_length_b     9.33060
_cell_length_c     9.33060
_cell_angle_alpha  59.40609
_cell_angle_beta   59.40609
_cell_angle_gamma  59.40609
_cell_volume       566.63538
_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 0.53979 0.53979 0.53979 1.00000
  Cs2 Cs 0.03546 0.03546 0.03546 1.00000
  Rb1 Rb 0.81673 0.81673 0.81673 1.00000
  Pm1 Pm 0.32045 0.32045 0.32045 1.00000
  I1 I 0.17769 0.00498 0.55644 1.00000
  I2 I 0.00498 0.55644 0.17769 1.00000
  I3 I 0.55644 0.17769 0.00498 1.00000
  I4 I 0.63950 0.10840 0.45903 1.00000
  I5 I 0.10840 0.45903 0.63950 1.00000
  I6 I 0.45903 0.63950 0.10840 1.00000
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