Navigation

HEAS Data Platform · Materials Science Database

Ce2Co(CuH3)2

Alexandria ALEX

Alex-ID: agm006494516 · Space group: R-3m (#166)

Basic Information

Formula
Ce2Co(CuH3)2
Alex-ID
agm006494516
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
128.54
ų
Cell a
6.6752
Å
Cell b
6.6752
Å
Cell c
6.6752
Å
α angle
43.63
°
β angle
43.63
°
γ angle
43.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Co(CuH3)2
Ce
2.00 · 18.2%
Co
1.00 · 9.1%
Cu
2.00 · 18.2%
H
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1861
eV/atom
Formation energy
-0.2603
eV/atom
Corrected total energy
-49.6127
eV
Raw total energy
-49.6127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7601
Total magnetisation
2.7397
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

CeH3 Cu Co

Computed at

2024-02-28 08:27:54.619552

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: agm006494516).

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 agm006494516
data_agm006494516
_cell_length_a     6.67516
_cell_length_b     6.67516
_cell_length_c     6.67516
_cell_angle_alpha  43.63361
_cell_angle_beta   43.63361
_cell_angle_gamma  43.63361
_cell_volume       128.53570
_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 0.73947 0.73947 0.73947 1.00000
  Ce2 Ce 0.26053 0.26053 0.26053 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.43612 0.43612 0.43612 1.00000
  Cu2 Cu 0.56388 0.56388 0.56388 1.00000
  H1 H 0.27560 0.78857 0.78857 1.00000
  H2 H 0.78857 0.78857 0.27560 1.00000
  H3 H 0.78857 0.27560 0.78857 1.00000
  H4 H 0.21143 0.72440 0.21143 1.00000
  H5 H 0.21143 0.21143 0.72440 1.00000
  H6 H 0.72440 0.21143 0.21143 1.00000
Get direct link