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KCe(CuH3)2

Alexandria ALEX

Alex-ID: agm007706953 · Space group: Cmcm (#63)

Basic Information

Formula
KCe(CuH3)2
Alex-ID
agm007706953
Elements
4
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
240.03
ų
Cell a
7.2575
Å
Cell b
7.2575
Å
Cell c
4.6134
Å
α angle
90.00
°
β angle
90.00
°
γ angle
98.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCe(CuH3)2
K
2.00 · 10.0%
Ce
2.00 · 10.0%
Cu
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1260
eV/atom
Formation energy
-0.2059
eV/atom
Corrected total energy
-73.7070
eV
Raw total energy
-73.7070
eV

Electronic Structure

Indirect band gap
0.0143
eV
Direct band gap
0.0376
eV
DOS at Fermi level
14.8655
Total magnetisation
2.0101
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

KH7 CeH3 KCuH2 Cu

Computed at

2024-02-08 18:02:59

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: agm007706953).

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 agm007706953
data_agm007706953
_cell_length_a     7.25752
_cell_length_b     7.25752
_cell_length_c     4.61335
_cell_angle_alpha  90.00116
_cell_angle_beta   90.00116
_cell_angle_gamma  98.95019
_cell_volume       240.03371
_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 0.59289 0.40711 0.25000 1.00000
  K2 K 0.40711 0.59289 0.75000 1.00000
  Ce1 Ce 0.15982 0.84018 0.25000 1.00000
  Ce2 Ce 0.84018 0.15982 0.75000 1.00000
  Cu1 Cu 0.86684 0.69533 0.75003 1.00000
  Cu2 Cu 0.30467 0.13316 0.74997 1.00000
  Cu3 Cu 0.13316 0.30467 0.24997 1.00000
  Cu4 Cu 0.69533 0.86684 0.25003 1.00000
  H1 H 0.68968 0.08795 0.24992 1.00000
  H2 H 0.91205 0.31032 0.25008 1.00000
  H3 H 0.31032 0.91205 0.75008 1.00000
  H4 H 0.08795 0.68968 0.74992 1.00000
  H5 H 0.86287 0.86286 0.00009 1.00000
  H6 H 0.13714 0.13713 0.49991 1.00000
  H7 H 0.13713 0.13714 0.99991 1.00000
  H8 H 0.86286 0.86287 0.50009 1.00000
  H9 H 0.48515 0.75864 0.25008 1.00000
  H10 H 0.24136 0.51485 0.24992 1.00000
  H11 H 0.51485 0.24136 0.74992 1.00000
  H12 H 0.75864 0.48515 0.75008 1.00000
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