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KCe(AlH3)2

Alexandria ALEX

Alex-ID: agm007706947 · Space group: C2/c (#15)

Basic Information

Formula
KCe(AlH3)2
Alex-ID
agm007706947
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
262.06
ų
Cell a
7.2627
Å
Cell b
7.2627
Å
Cell c
5.0292
Å
α angle
86.01
°
β angle
86.01
°
γ angle
96.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCe(AlH3)2
K
2.00 · 10.0%
Ce
2.00 · 10.0%
Al
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1906
eV/atom
Formation energy
-0.2049
eV/atom
Corrected total energy
-72.0284
eV
Raw total energy
-72.0284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
9.2969
Total magnetisation
0.9253
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

KAlH4 CeH3 CeAl3

Computed at

2024-03-05 13:28:45.845344

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: agm007706947).

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 agm007706947
data_agm007706947
_cell_length_a     7.26267
_cell_length_b     7.26267
_cell_length_c     5.02918
_cell_angle_alpha  86.00884
_cell_angle_beta   86.00884
_cell_angle_gamma  96.61467
_cell_volume       262.05852
_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 0.38993 0.61007 0.75000 1.00000
  K2 K 0.61007 0.38993 0.25000 1.00000
  Ce1 Ce 0.89746 0.10254 0.75000 1.00000
  Ce2 Ce 0.10254 0.89746 0.25000 1.00000
  Al1 Al 0.06666 0.35701 0.19819 1.00000
  Al2 Al 0.64299 0.93334 0.30181 1.00000
  Al3 Al 0.93334 0.64299 0.80181 1.00000
  Al4 Al 0.35701 0.06666 0.69819 1.00000
  H1 H 0.36373 0.93507 0.98765 1.00000
  H2 H 0.06493 0.63627 0.51235 1.00000
  H3 H 0.63627 0.06493 0.01235 1.00000
  H4 H 0.93507 0.36373 0.48765 1.00000
  H5 H 0.15668 0.17642 0.97200 1.00000
  H6 H 0.82358 0.84332 0.52800 1.00000
  H7 H 0.84332 0.82358 0.02800 1.00000
  H8 H 0.17642 0.15668 0.47200 1.00000
  H9 H 0.47215 0.27212 0.73757 1.00000
  H10 H 0.72788 0.52785 0.76243 1.00000
  H11 H 0.52785 0.72788 0.26243 1.00000
  H12 H 0.27212 0.47215 0.23757 1.00000
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