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CeCo5H12

Alexandria ALEX

Alex-ID: agm006565620 · Space group: P-1 (#2)

Basic Information

Formula
CeCo5H12
Alex-ID
agm006565620
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
127.39
ų
Cell a
4.4038
Å
Cell b
4.8953
Å
Cell c
7.0099
Å
α angle
95.81
°
β angle
104.18
°
γ angle
116.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCo5H12
Ce
1.00 · 5.6%
Co
5.00 · 27.8%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1029
eV/atom
Formation energy
-0.1150
eV/atom
Corrected total energy
-82.4993
eV
Raw total energy
-82.4993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
8.6098
Total magnetisation
1.3724
μB

Additional Information

Prototype ID

AB5C12_27_spg2

Decomposition

CoH Ce(CoH3)2 H2

Computed at

2024-02-26 10:34:53

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: agm006565620).

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 agm006565620
data_agm006565620
_cell_length_a     4.40385
_cell_length_b     4.89534
_cell_length_c     7.00994
_cell_angle_alpha  95.80513
_cell_angle_beta   104.17837
_cell_angle_gamma  116.36004
_cell_volume       127.39449
_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 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.04314 0.82312 0.32588 1.00000
  Co2 Co 0.95686 0.17688 0.67412 1.00000
  Co3 Co 0.40679 0.97442 0.80224 1.00000
  Co4 Co 0.59321 0.02558 0.19776 1.00000
  Co5 Co 0.00000 0.00000 0.00000 1.00000
  H1 H 0.28548 0.71093 0.23980 1.00000
  H2 H 0.71452 0.28907 0.76020 1.00000
  H3 H 0.23205 0.81296 0.97532 1.00000
  H4 H 0.76795 0.18704 0.02468 1.00000
  H5 H 0.85573 0.43999 0.31204 1.00000
  H6 H 0.14427 0.56001 0.68796 1.00000
  H7 H 0.84362 0.04184 0.41647 1.00000
  H8 H 0.15638 0.95816 0.58353 1.00000
  H9 H 0.29154 0.11955 0.22764 1.00000
  H10 H 0.70846 0.88045 0.77236 1.00000
  H11 H 0.27809 0.24102 0.88363 1.00000
  H12 H 0.72191 0.75898 0.11637 1.00000
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