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Ce2Co2H6Ir

Alexandria ALEX

Alex-ID: agm006581981 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ce2Co2H6Ir
Alex-ID
agm006581981
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
110.16
ų
Cell a
5.6404
Å
Cell b
5.6404
Å
Cell c
5.4799
Å
α angle
59.96
°
β angle
59.96
°
γ angle
49.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Co2H6Ir
Ce
2.00 · 18.2%
Co
2.00 · 18.2%
H
6.00 · 54.5%
Ir
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1051
eV/atom
Formation energy
-0.3998
eV/atom
Corrected total energy
-58.8120
eV
Raw total energy
-58.8120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
9.1533
Total magnetisation
-0.4741
μB

Additional Information

Prototype ID

AB2C2D6_260_spg166

Decomposition

CeCoH4 CeIr2 Co

Computed at

2024-02-28 08:06:35.357394

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: agm006581981).

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 agm006581981
data_agm006581981
_cell_length_a     5.64038
_cell_length_b     5.64038
_cell_length_c     5.47988
_cell_angle_alpha  59.95826
_cell_angle_beta   59.95826
_cell_angle_gamma  49.19722
_cell_volume       110.16135
_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 0.69899 0.69899 0.76690 1.00000
  Ce2 Ce 0.30101 0.30101 0.23310 1.00000
  Co1 Co 0.00054 0.00054 0.23007 1.00000
  Co2 Co 0.99946 0.99946 0.76993 1.00000
  H1 H 0.86372 0.86372 0.16748 1.00000
  H2 H 0.62133 0.15125 0.78931 1.00000
  H3 H 0.84875 0.37867 0.21069 1.00000
  H4 H 0.37867 0.84875 0.21069 1.00000
  H5 H 0.15125 0.62133 0.78931 1.00000
  H6 H 0.13628 0.13628 0.83252 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
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