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CsNa2PmI6

Alexandria ALEX

Alex-ID: agm004962829 · Space group: R3 (#146)

Basic Information

Formula
CsNa2PmI6
Alex-ID
agm004962829
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
463.08
ų
Cell a
8.3282
Å
Cell b
8.3251
Å
Cell c
9.0896
Å
α angle
62.73
°
β angle
62.72
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNa2PmI6
Cs
1.00 · 10.0%
Na
2.00 · 20.0%
Pm
1.00 · 10.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-1.3686
eV/atom
Corrected total energy
-31.2322
eV
Raw total energy
-31.2322
eV

Electronic Structure

Indirect band gap
3.3229
eV
Direct band gap
3.3484
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

CsNa2PmI6

Computed at

2022-07-27 04:57:30.375730

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: agm004962829).

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 agm004962829
data_agm004962829
_cell_length_a     8.32816
_cell_length_b     8.32511
_cell_length_c     9.08957
_cell_angle_alpha  62.72608
_cell_angle_beta   62.71688
_cell_angle_gamma  59.99911
_cell_volume       463.07826
_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 0.79830 0.79818 0.60529 1.00000
  Na1 Na 0.51830 0.51842 0.44540 1.00000
  Na2 Na 0.99801 0.99836 0.00487 1.00000
  Pm1 Pm 0.32763 0.32744 0.01742 1.00000
  I1 I 0.57817 0.25678 0.22870 1.00000
  I2 I 0.25673 0.93617 0.22858 1.00000
  I3 I 0.93631 0.57829 0.22866 1.00000
  I4 I 0.32461 0.73630 0.75205 1.00000
  I5 I 0.73633 0.18712 0.75204 1.00000
  I6 I 0.18720 0.32454 0.75218 1.00000
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