Navigation

HEAS Data Platform · Materials Science Database

Ce2Co2H

Alexandria ALEX

Alex-ID: agm007494497 · Space group: P2_1/m (#11)

Basic Information

Formula
Ce2Co2H
Alex-ID
agm007494497
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
164.39
ų
Cell a
3.7926
Å
Cell b
6.2193
Å
Cell c
8.0583
Å
α angle
59.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Co2H
Ce
4.00 · 40.0%
Co
4.00 · 40.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0825
eV/atom
Formation energy
-0.2804
eV/atom
Corrected total energy
-61.5138
eV
Raw total energy
-61.5138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4783
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_18_spg15

Decomposition

Ce2Co3 CeCo CeH2

Computed at

2024-03-16 08:15:38.268809

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: agm007494497).

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 agm007494497
data_agm007494497
_cell_length_a     3.79260
_cell_length_b     6.21931
_cell_length_c     8.05829
_cell_angle_alpha  59.86930
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       164.39145
_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 0.75000 0.78705 0.45636 1.00000
  Ce2 Ce 0.75000 0.29488 0.94988 1.00000
  Ce3 Ce 0.25000 0.21295 0.54364 1.00000
  Ce4 Ce 0.25000 0.70512 0.05012 1.00000
  Co1 Co 0.25000 0.58928 0.72168 1.00000
  Co2 Co 0.75000 0.41072 0.27832 1.00000
  Co3 Co 0.25000 0.14367 0.20167 1.00000
  Co4 Co 0.75000 0.85633 0.79833 1.00000
  H1 H 0.25000 0.86306 0.25545 1.00000
  H2 H 0.75000 0.13694 0.74455 1.00000
Get direct link