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KCdH2Br3O

Alexandria ALEX

Alex-ID: agm006329596 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
KCdH2Br3O
Alex-ID
agm006329596
Elements
5
Sites
16
Space group
Cc (#9)
Crystal system
monoclinic
Volume
425.65
ų
Cell a
7.3077
Å
Cell b
7.3077
Å
Cell c
8.0658
Å
α angle
89.56
°
β angle
89.56
°
γ angle
98.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCdH2Br3O
K
2.00 · 12.5%
Cd
2.00 · 12.5%
H
4.00 · 25.0%
Br
6.00 · 37.5%
O
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-1.2608
eV/atom
Corrected total energy
-57.1362
eV
Raw total energy
-55.7316
eV

Electronic Structure

Indirect band gap
3.0291
eV
Direct band gap
3.0291
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E3_50_spg9

Decomposition

KCdBr3 H2O

Computed at

2024-04-22 06:36:42.480979

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: agm006329596).

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 agm006329596
data_agm006329596
_cell_length_a     7.30772
_cell_length_b     7.30772
_cell_length_c     8.06576
_cell_angle_alpha  89.56299
_cell_angle_beta   89.56299
_cell_angle_gamma  98.78585
_cell_volume       425.65104
_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
  K1 K 0.55894 0.27894 0.81664 1.00000
  K2 K 0.27894 0.55894 0.31664 1.00000
  Cd1 Cd 0.95068 0.00495 0.47072 1.00000
  Cd2 Cd 0.00495 0.95068 0.97072 1.00000
  H1 H 0.20239 0.45131 0.71884 1.00000
  H2 H 0.45131 0.20239 0.21884 1.00000
  H3 H 0.33973 0.63234 0.72934 1.00000
  H4 H 0.63234 0.33973 0.22934 1.00000
  Br1 Br 0.85626 0.33284 0.47105 1.00000
  Br2 Br 0.33284 0.85626 0.97105 1.00000
  Br3 Br 0.80567 0.78570 0.22600 1.00000
  Br4 Br 0.78570 0.80567 0.72600 1.00000
  Br5 Br 0.30825 0.00890 0.46910 1.00000
  Br6 Br 0.00890 0.30825 0.96910 1.00000
  O1 O 0.31985 0.51347 0.67081 1.00000
  O2 O 0.51347 0.31985 0.17081 1.00000
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