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CsNa2PaI8

Alexandria ALEX

Alex-ID: agm004886014 · Space group: P-1 (#2)

Basic Information

Formula
CsNa2PaI8
Alex-ID
agm004886014
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
639.08
ų
Cell a
6.8963
Å
Cell b
8.6741
Å
Cell c
12.0072
Å
α angle
65.43
°
β angle
80.29
°
γ angle
92.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNa2PaI8
Cs
1.00 · 8.3%
Na
2.00 · 16.7%
Pa
1.00 · 8.3%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-1.1188
eV/atom
Corrected total energy
-38.8200
eV
Raw total energy
-38.8200
eV

Electronic Structure

Indirect band gap
0.9073
eV
Direct band gap
0.9173
eV
DOS at Fermi level
-0.1306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_310_spg2

Decomposition

CsPaI6 NaI

Computed at

2023-01-01 22:22:57.714154

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: agm004886014).

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 agm004886014
data_agm004886014
_cell_length_a     6.89631
_cell_length_b     8.67414
_cell_length_c     12.00723
_cell_angle_alpha  65.42690
_cell_angle_beta   80.28887
_cell_angle_gamma  92.22757
_cell_volume       639.07550
_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 0.00000 0.00000 0.50000 1.00000
  Na1 Na 0.41668 0.33765 0.67790 1.00000
  Na2 Na 0.58332 0.66235 0.32210 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  I1 I 0.13121 0.77950 0.23522 1.00000
  I2 I 0.73497 0.70052 0.03653 1.00000
  I3 I 0.69631 0.09380 0.15527 1.00000
  I4 I 0.86879 0.22050 0.76478 1.00000
  I5 I 0.26503 0.29948 0.96347 1.00000
  I6 I 0.30369 0.90620 0.84473 1.00000
  I7 I 0.48334 0.72541 0.55505 1.00000
  I8 I 0.51666 0.27459 0.44495 1.00000
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