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CsPm2AgI8

Alexandria ALEX

Alex-ID: agm004913633 · Space group: P-1 (#2)

Basic Information

Formula
CsPm2AgI8
Alex-ID
agm004913633
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
670.54
ų
Cell a
8.3953
Å
Cell b
10.1463
Å
Cell c
9.2732
Å
α angle
97.71
°
β angle
86.90
°
γ angle
59.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPm2AgI8
Cs
1.00 · 8.3%
Pm
2.00 · 16.7%
Ag
1.00 · 8.3%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
-1.2035
eV/atom
Corrected total energy
-40.0519
eV
Raw total energy
-40.0519
eV

Electronic Structure

Indirect band gap
2.5009
eV
Direct band gap
2.5069
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_301_spg2

Decomposition

Cs3Pm2I9 PmI3 AgI

Computed at

2022-08-10 05:01:06.025197

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: agm004913633).

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 agm004913633
data_agm004913633
_cell_length_a     8.39533
_cell_length_b     10.14630
_cell_length_c     9.27315
_cell_angle_alpha  97.70827
_cell_angle_beta   86.89729
_cell_angle_gamma  59.92224
_cell_volume       670.54492
_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
  Pm1 Pm 0.50941 0.52337 0.75774 1.00000
  Pm2 Pm 0.49059 0.47663 0.24226 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  I1 I 0.07831 0.63044 0.27408 1.00000
  I2 I 0.49847 0.71324 0.06016 1.00000
  I3 I 0.93481 0.24655 0.19464 1.00000
  I4 I 0.92169 0.36956 0.72592 1.00000
  I5 I 0.50153 0.28676 0.93984 1.00000
  I6 I 0.06519 0.75345 0.80536 1.00000
  I7 I 0.52627 0.69520 0.49964 1.00000
  I8 I 0.47373 0.30480 0.50036 1.00000
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