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CsPrHgI6

Alexandria ALEX

Alex-ID: agm005100240 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
CsPrHgI6
Alex-ID
agm005100240
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
489.30
ų
Cell a
8.4028
Å
Cell b
8.4037
Å
Cell c
8.4484
Å
α angle
93.69
°
β angle
86.30
°
γ angle
55.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPrHgI6
Cs
1.00 · 11.1%
Pr
1.00 · 11.1%
Hg
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
-1.0490
eV/atom
Corrected total energy
-24.7429
eV
Raw total energy
-24.7429
eV

Electronic Structure

Indirect band gap
1.8876
eV
Direct band gap
1.8876
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Cs2Hg3I8 CsPr2I7 HgI2

Computed at

2022-12-15 21:04:01.674406

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: agm005100240).

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 agm005100240
data_agm005100240
_cell_length_a     8.40282
_cell_length_b     8.40367
_cell_length_c     8.44841
_cell_angle_alpha  93.69461
_cell_angle_beta   86.30493
_cell_angle_gamma  55.89848
_cell_volume       489.30342
_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 0.99312 0.99317 1.00000 1.00000
  Pr1 Pr 0.65804 0.65800 0.49994 1.00000
  Hg1 Hg 0.35895 0.35896 0.50005 1.00000
  I1 I 0.97037 0.43505 0.21197 1.00000
  I2 I 0.43503 0.97038 0.78800 1.00000
  I3 I 0.66598 0.33648 0.68125 1.00000
  I4 I 0.01283 0.56900 0.70536 1.00000
  I5 I 0.33651 0.66600 0.31873 1.00000
  I6 I 0.56892 0.01298 0.29461 1.00000
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