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KBeCdH6

Alexandria ALEX

Alex-ID: agm005097641 · Space group: P1 (#1)

Basic Information

Formula
KBeCdH6
Alex-ID
agm005097641
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
109.31
ų
Cell a
4.3381
Å
Cell b
5.6586
Å
Cell c
5.7784
Å
α angle
97.51
°
β angle
85.86
°
γ angle
52.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBeCdH6
K
1.00 · 11.1%
Be
1.00 · 11.1%
Cd
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2331
eV/atom
Formation energy
0.0201
eV/atom
Corrected total energy
-25.0097
eV
Raw total energy
-25.0097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_399_spg1

Decomposition

KBeH3 Cd CdH4

Computed at

2022-12-15 12:45:44.347818

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: agm005097641).

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 agm005097641
data_agm005097641
_cell_length_a     4.33808
_cell_length_b     5.65855
_cell_length_c     5.77838
_cell_angle_alpha  97.51322
_cell_angle_beta   85.86198
_cell_angle_gamma  52.39686
_cell_volume       109.30707
_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 0.83604 0.98812 0.98537 1.00000
  Be1 Be 0.38445 0.27416 0.53528 1.00000
  Cd1 Cd 0.53785 0.71564 0.42343 1.00000
  H1 H 0.15877 0.32980 0.35497 1.00000
  H2 H 0.21057 0.16954 0.70356 1.00000
  H3 H 0.40107 0.52691 0.62747 1.00000
  H4 H 0.11623 0.35870 0.77052 1.00000
  H5 H 0.56619 0.63328 0.10237 1.00000
  H6 H 0.78859 0.00391 0.49694 1.00000
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