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CsBe(CuI3)2

Alexandria ALEX

Alex-ID: agm004979643 · Space group: C2/c (#15)

Basic Information

Formula
CsBe(CuI3)2
Alex-ID
agm004979643
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
823.04
ų
Cell a
7.8924
Å
Cell b
10.7849
Å
Cell c
10.7849
Å
α angle
85.78
°
β angle
71.28
°
γ angle
71.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBe(CuI3)2
Cs
2.00 · 10.0%
Be
2.00 · 10.0%
Cu
4.00 · 20.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0875
eV/atom
Formation energy
-0.4731
eV/atom
Corrected total energy
-53.8689
eV
Raw total energy
-53.8689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0278
eV
DOS at Fermi level
23.2383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_425_spg15

Decomposition

CsBeI3 CsI3 BeI2 Cu3I4

Computed at

2022-07-21 20:11:11.477775

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: agm004979643).

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 agm004979643
data_agm004979643
_cell_length_a     7.89237
_cell_length_b     10.78492
_cell_length_c     10.78492
_cell_angle_alpha  85.78274
_cell_angle_beta   71.28473
_cell_angle_gamma  71.28473
_cell_volume       823.04199
_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 0.25000 0.89104 0.10896 1.00000
  Cs2 Cs 0.75000 0.10896 0.89104 1.00000
  Be1 Be 0.25000 0.25389 0.74611 1.00000
  Be2 Be 0.75000 0.74611 0.25389 1.00000
  Cu1 Cu 0.32074 0.77191 0.62948 1.00000
  Cu2 Cu 0.17926 0.37052 0.22809 1.00000
  Cu3 Cu 0.67926 0.22809 0.37052 1.00000
  Cu4 Cu 0.82074 0.62948 0.77191 1.00000
  I1 I 0.29222 0.02041 0.72047 1.00000
  I2 I 0.20778 0.27953 0.97959 1.00000
  I3 I 0.70778 0.97959 0.27953 1.00000
  I4 I 0.79222 0.72047 0.02041 1.00000
  I5 I 0.47083 0.69713 0.38394 1.00000
  I6 I 0.02917 0.61606 0.30287 1.00000
  I7 I 0.52917 0.30287 0.61606 1.00000
  I8 I 0.97083 0.38394 0.69713 1.00000
  I9 I 0.97307 0.79815 0.64954 1.00000
  I10 I 0.52693 0.35046 0.20185 1.00000
  I11 I 0.02693 0.20185 0.35046 1.00000
  I12 I 0.47307 0.64954 0.79815 1.00000
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