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CsBI3

Alexandria ALEX

Alex-ID: agm005755718 · Space group: Pnnm (#58)

Basic Information

Formula
CsBI3
Alex-ID
agm005755718
Elements
3
Sites
20
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
835.05
ų
Cell a
8.1889
Å
Cell b
8.6485
Å
Cell c
11.7909
Å
α angle
90.00
°
β angle
89.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBI3
Cs
4.00 · 20.0%
B
4.00 · 20.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-0.6657
eV/atom
Corrected total energy
-62.0517
eV
Raw total energy
-62.0517
eV

Electronic Structure

Indirect band gap
3.0333
eV
Direct band gap
3.2077
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5146_spg14

Decomposition

CsI3 Cs(BI)6 CsI

Computed at

2023-07-02 22:54:19.889504

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: agm005755718).

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 agm005755718
data_agm005755718
_cell_length_a     8.18891
_cell_length_b     8.64855
_cell_length_c     11.79086
_cell_angle_alpha  90.00000
_cell_angle_beta   89.96873
_cell_angle_gamma  90.00000
_cell_volume       835.05422
_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 0.00022 0.51169 0.24820 1.00000
  Cs2 Cs 0.49978 0.01169 0.25180 1.00000
  Cs3 Cs 0.99978 0.48831 0.75180 1.00000
  Cs4 Cs 0.50022 0.98831 0.74820 1.00000
  B1 B 0.50023 0.58207 0.04070 1.00000
  B2 B 0.99977 0.08207 0.45930 1.00000
  B3 B 0.49977 0.41793 0.95930 1.00000
  B4 B 0.00023 0.91793 0.54070 1.00000
  I1 I 0.22547 0.76617 0.50613 1.00000
  I2 I 0.27453 0.26617 0.99387 1.00000
  I3 I 0.77453 0.23383 0.49387 1.00000
  I4 I 0.72547 0.73383 0.00613 1.00000
  I5 I 0.00042 0.97318 0.73140 1.00000
  I6 I 0.49958 0.47318 0.76860 1.00000
  I7 I 0.99958 0.02682 0.26860 1.00000
  I8 I 0.50042 0.52682 0.23140 1.00000
  I9 I 0.77536 0.76547 0.50665 1.00000
  I10 I 0.72464 0.26547 0.99335 1.00000
  I11 I 0.22464 0.23453 0.49335 1.00000
  I12 I 0.27536 0.73453 0.00665 1.00000
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