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CsPrGeI6

Alexandria ALEX

Alex-ID: agm063136990 · Space group: P-31c (#163)

Basic Information

Formula
CsPrGeI6
Alex-ID
agm063136990
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
960.30
ų
Cell a
8.0445
Å
Cell b
8.0445
Å
Cell c
17.1347
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPrGeI6
Cs
2.00 · 11.1%
Pr
2.00 · 11.1%
Ge
2.00 · 11.1%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-1.0905
eV/atom
Corrected total energy
-58.7464
eV
Raw total energy
-58.7464
eV

Electronic Structure

Indirect band gap
2.8968
eV
Direct band gap
2.8968
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_364_spg194

Decomposition

CsPr2I7 CsGeI3 GeI2

Computed at

2025-02-07 03:03:18

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: agm063136990).

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 agm063136990
data_agm063136990
_cell_length_a     8.04450
_cell_length_b     8.04450
_cell_length_c     17.13474
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       960.29951
_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 0.00000 1.00000
  Cs2 Cs 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.33333 0.66667 0.25000 1.00000
  Pr2 Pr 0.66667 0.33333 0.75000 1.00000
  Ge1 Ge 0.66667 0.33333 0.25000 1.00000
  Ge2 Ge 0.33333 0.66667 0.75000 1.00000
  I1 I 0.62851 0.61710 0.14521 1.00000
  I2 I 0.98859 0.37149 0.14521 1.00000
  I3 I 0.37149 0.98859 0.64521 1.00000
  I4 I 0.01141 0.62851 0.85479 1.00000
  I5 I 0.38290 0.37149 0.35479 1.00000
  I6 I 0.98859 0.61710 0.35479 1.00000
  I7 I 0.61710 0.98859 0.85479 1.00000
  I8 I 0.62851 0.01141 0.35479 1.00000
  I9 I 0.01141 0.38290 0.64521 1.00000
  I10 I 0.38290 0.01141 0.14521 1.00000
  I11 I 0.61710 0.62851 0.64521 1.00000
  I12 I 0.37149 0.38290 0.85479 1.00000
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