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Rb(PmI2)4

Alexandria ALEX

Alex-ID: agm006088264 · Space group: R-3m (#166)

Basic Information

Formula
Rb(PmI2)4
Alex-ID
agm006088264
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
587.77
ų
Cell a
8.2308
Å
Cell b
8.2308
Å
Cell c
11.0881
Å
α angle
90.00
°
β angle
111.79
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(PmI2)4
Rb
1.00 · 7.7%
Pm
4.00 · 30.8%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-1.2449
eV/atom
Corrected total energy
-48.5548
eV
Raw total energy
-48.5548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4285
Total magnetisation
0.0053
μB

Additional Information

Prototype ID

AB4C8_113_spg166

Decomposition

PmI2 Pm RbI

Computed at

2023-08-30 18:00:33.122518

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: agm006088264).

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 agm006088264
data_agm006088264
_cell_length_a     8.23084
_cell_length_b     8.23084
_cell_length_c     11.08809
_cell_angle_alpha  89.99893
_cell_angle_beta   111.78809
_cell_angle_gamma  120.00001
_cell_volume       587.76589
_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 0.00000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 1.00000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Pm4 Pm 0.50000 0.00000 0.00000 1.00000
  I1 I 0.47461 0.73730 0.21191 1.00000
  I2 I 0.52539 0.26270 0.78809 1.00000
  I3 I 0.47415 0.23707 0.21386 1.00000
  I4 I 0.02321 0.26029 0.78614 1.00000
  I5 I 0.52585 0.76293 0.78614 1.00000
  I6 I 0.02321 0.76293 0.78613 1.00000
  I7 I 0.97679 0.23707 0.21387 1.00000
  I8 I 0.97679 0.73971 0.21386 1.00000
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