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Li2CeH8Ir

Alexandria ALEX

Alex-ID: agm004912964 · Space group: P2/m (#10)

Basic Information

Formula
Li2CeH8Ir
Alex-ID
agm004912964
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
109.41
ų
Cell a
4.4928
Å
Cell b
4.7383
Å
Cell c
6.3190
Å
α angle
54.42
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CeH8Ir
Li
2.00 · 16.7%
Ce
1.00 · 8.3%
H
8.00 · 66.7%
Ir
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-0.5094
eV/atom
Corrected total energy
-50.6532
eV
Raw total energy
-50.6532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
7.6035
Total magnetisation
0.9988
μB

Additional Information

Prototype ID

ABC2D8_698_spg10

Decomposition

CeH3 CeH6Ir Li3H6Ir

Computed at

2023-01-01 22:27:36.699054

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: agm004912964).

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 agm004912964
data_agm004912964
_cell_length_a     4.49278
_cell_length_b     4.73834
_cell_length_c     6.31903
_cell_angle_alpha  54.42413
_cell_angle_beta   89.99572
_cell_angle_gamma  89.99307
_cell_volume       109.41232
_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
  Li1 Li 0.50008 0.27935 0.75483 1.00000
  Li2 Li 0.49992 0.72065 0.24517 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  H1 H 0.00199 0.64342 0.30900 1.00000
  H2 H 0.74566 0.81515 0.92248 1.00000
  H3 H 0.74454 0.18191 0.07918 1.00000
  H4 H 0.99801 0.35658 0.69100 1.00000
  H5 H 0.25434 0.18485 0.07752 1.00000
  H6 H 0.25546 0.81809 0.92082 1.00000
  H7 H 0.49988 0.75193 0.53786 1.00000
  H8 H 0.50012 0.24807 0.46214 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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