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Ce2(H3Ir)3

Alexandria ALEX

Alex-ID: agm006196012 · Space group: C2/m (#12)

Basic Information

Formula
Ce2(H3Ir)3
Alex-ID
agm006196012
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.35
ų
Cell a
7.2574
Å
Cell b
7.2572
Å
Cell c
5.8488
Å
α angle
129.48
°
β angle
50.52
°
γ angle
141.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2(H3Ir)3
Ce
2.00 · 14.3%
Ir
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2239
eV/atom
Formation energy
-0.3206
eV/atom
Corrected total energy
-72.0970
eV
Raw total energy
-72.0970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
10.0140
Total magnetisation
-1.2014
μB

Additional Information

Prototype ID

A2B3C9_685_spg12

Decomposition

CeIr3 CeH6Ir

Computed at

2024-02-01 19:50:51

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: agm006196012).

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 agm006196012
data_agm006196012
_cell_length_a     7.25738
_cell_length_b     7.25722
_cell_length_c     5.84877
_cell_angle_alpha  129.48171
_cell_angle_beta   50.51821
_cell_angle_gamma  141.64585
_cell_volume       141.34856
_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 0.33657 0.66342 0.56505 1.00000
  Ce2 Ce 0.66343 0.33658 0.43494 1.00000
  Ir1 Ir 0.36065 0.63938 0.01015 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  Ir3 Ir 0.63935 0.36062 0.98984 1.00000
  H1 H 0.86757 0.76125 0.17073 1.00000
  H2 H 0.85524 0.14475 0.39110 1.00000
  H3 H 0.50000 1.00000 1.00000 1.00000
  H4 H 0.14476 0.85525 0.60890 1.00000
  H5 H 0.76127 0.86762 0.82930 1.00000
  H6 H 0.23873 0.13238 0.17070 1.00000
  H7 H 0.13243 0.23875 0.82927 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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