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K2RbPmI6

Alexandria ALEX

Alex-ID: agm015855720 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
K2RbPmI6
Alex-ID
agm015855720
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
982.25
ų
Cell a
8.5019
Å
Cell b
9.2000
Å
Cell c
15.2564
Å
α angle
90.00
°
β angle
124.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2RbPmI6
K
4.00 · 20.0%
Rb
2.00 · 10.0%
Pm
2.00 · 10.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-1.4601
eV/atom
Corrected total energy
-63.6489
eV
Raw total energy
-63.6489
eV

Electronic Structure

Indirect band gap
3.3845
eV
Direct band gap
3.3845
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_542_spg14

Decomposition

KRb2PmI6 K3PmI6

Computed at

2025-03-11 09:00:39

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: agm015855720).

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 agm015855720
data_agm015855720
_cell_length_a     8.50191
_cell_length_b     9.19995
_cell_length_c     15.25641
_cell_angle_alpha  90.00000
_cell_angle_beta   124.60109
_cell_angle_gamma  90.00000
_cell_volume       982.24628
_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
  K1 K 0.21080 0.59603 0.75142 1.00000
  K2 K 0.21080 0.90397 0.25142 1.00000
  K3 K 0.78920 0.40397 0.24858 1.00000
  K4 K 0.78920 0.09603 0.74858 1.00000
  Rb1 Rb 0.00000 0.50000 0.00000 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  I1 I 0.13002 0.82836 0.92579 1.00000
  I2 I 0.13002 0.67164 0.42579 1.00000
  I3 I 0.86998 0.17164 0.07421 1.00000
  I4 I 0.86998 0.32836 0.57421 1.00000
  I5 I 0.73440 0.78894 0.57944 1.00000
  I6 I 0.73440 0.71106 0.07944 1.00000
  I7 I 0.26560 0.21106 0.42056 1.00000
  I8 I 0.26560 0.28894 0.92056 1.00000
  I9 I 0.42541 0.94499 0.77682 1.00000
  I10 I 0.42541 0.55501 0.27682 1.00000
  I11 I 0.57459 0.05501 0.22318 1.00000
  I12 I 0.57459 0.44499 0.72318 1.00000
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