Navigation

HEAS Data Platform · Materials Science Database

Ce4Co8H

Alexandria ALEX

Alex-ID: agm097299707 · Space group: P6/mmm (#191)

Basic Information

Formula
Ce4Co8H
Alex-ID
agm097299707
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
212.31
ų
Cell a
7.7647
Å
Cell b
7.7647
Å
Cell c
4.0662
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Co8H
Ce
4.00 · 30.8%
Co
8.00 · 61.5%
H
1.00 · 7.7%

Energy & Stability

Energy above hull
0.2168
eV/atom
Formation energy
-0.0485
eV/atom
Corrected total energy
-84.5964
eV
Raw total energy
-84.5964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.0011
Total magnetisation
0.8022
μB

Additional Information

Prototype ID

AB4C8_66_spg139

Decomposition

CeCo2 CeH3 Co

Computed at

2025-06-16 01:49:28

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: agm097299707).

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 agm097299707
data_agm097299707
_cell_length_a     7.76474
_cell_length_b     7.76474
_cell_length_c     4.06619
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       212.31086
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ce4 Ce 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.16701 0.33402 0.50000 1.00000
  Co2 Co 0.16701 0.83299 0.50000 1.00000
  Co3 Co 0.66667 0.33333 0.50000 1.00000
  Co4 Co 0.66598 0.83299 0.50000 1.00000
  Co5 Co 0.33402 0.16701 0.50000 1.00000
  Co6 Co 0.33333 0.66667 0.50000 1.00000
  Co7 Co 0.83299 0.16701 0.50000 1.00000
  Co8 Co 0.83299 0.66598 0.50000 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
Get direct link