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Ce(H2Ir)3

Alexandria ALEX

Alex-ID: agm006530331 · Space group: P1 (#1)

Basic Information

Formula
Ce(H2Ir)3
Alex-ID
agm006530331
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
96.60
ų
Cell a
4.3106
Å
Cell b
5.0000
Å
Cell c
5.2237
Å
α angle
106.11
°
β angle
86.09
°
γ angle
116.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(H2Ir)3
Ce
1.00 · 10.0%
H
6.00 · 60.0%
Ir
3.00 · 30.0%

Energy & Stability

Energy above hull
0.2041
eV/atom
Formation energy
-0.2227
eV/atom
Corrected total energy
-54.1818
eV
Raw total energy
-54.1818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0290
eV
DOS at Fermi level
5.1609
Total magnetisation
0.3053
μB

Additional Information

Prototype ID

AB3C6_417_spg146

Decomposition

CeH6Ir Ir

Computed at

2024-02-28 07:48:46.694802

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: agm006530331).

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 agm006530331
data_agm006530331
_cell_length_a     4.31057
_cell_length_b     4.99999
_cell_length_c     5.22373
_cell_angle_alpha  106.11473
_cell_angle_beta   86.09035
_cell_angle_gamma  116.49714
_cell_volume       96.59750
_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 0.06571 0.17462 0.38437 1.00000
  H1 H 0.53858 0.06896 0.15831 1.00000
  H2 H 0.08288 0.24737 0.91447 1.00000
  H3 H 0.48315 0.60720 0.70029 1.00000
  H4 H 0.55282 0.64221 0.27195 1.00000
  H5 H 0.06519 0.66144 0.29507 1.00000
  H6 H 0.32987 0.93311 0.61720 1.00000
  Ir1 Ir 0.64655 0.21926 0.85252 1.00000
  Ir2 Ir 0.31907 0.66256 0.04330 1.00000
  Ir3 Ir 0.91618 0.78326 0.76254 1.00000
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