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CeCuH3

Alexandria ALEX

Alex-ID: agm005758465 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CeCuH3
Alex-ID
agm005758465
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
102.23
ų
Cell a
4.0640
Å
Cell b
4.0740
Å
Cell c
7.1448
Å
α angle
90.00
°
β angle
90.00
°
γ angle
59.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCuH3
Ce
2.00 · 20.0%
Cu
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1989
eV/atom
Formation energy
-0.2921
eV/atom
Corrected total energy
-42.5471
eV
Raw total energy
-42.5471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
9.7941
Total magnetisation
1.4590
μB

Additional Information

Prototype ID

ABC3_5324_spg63

Decomposition

CeH3 Cu

Computed at

2023-07-04 02:16:28.088789

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: agm005758465).

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 agm005758465
data_agm005758465
_cell_length_a     4.06400
_cell_length_b     4.07401
_cell_length_c     7.14475
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  59.79299
_cell_volume       102.23112
_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
  Ce1 Ce 0.33194 0.33346 0.75000 1.00000
  Ce2 Ce 0.66806 0.66654 0.25000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  H1 H 0.66407 0.66788 0.59346 1.00000
  H2 H 0.33593 0.33212 0.40654 1.00000
  H3 H 0.33593 0.33212 0.09346 1.00000
  H4 H 0.66407 0.66788 0.90654 1.00000
  H5 H 0.99945 0.00039 0.75000 1.00000
  H6 H 0.00055 0.99961 0.25000 1.00000
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