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CeH4IrPd2

Alexandria ALEX

Alex-ID: agm004786641 · Space group: I-4 (#82)

Basic Information

Formula
CeH4IrPd2
Alex-ID
agm004786641
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
85.23
ų
Cell a
5.3106
Å
Cell b
5.3103
Å
Cell c
4.8179
Å
α angle
123.38
°
β angle
123.37
°
γ angle
90.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeH4IrPd2
Ce
1.00 · 12.5%
H
4.00 · 50.0%
Ir
1.00 · 12.5%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-0.4182
eV/atom
Corrected total energy
-41.4853
eV
Raw total energy
-41.4853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.7283
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

CeH6Ir CePd5 HPd Ir

Computed at

2022-07-14 08:53:16.452969

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: agm004786641).

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 agm004786641
data_agm004786641
_cell_length_a     5.31064
_cell_length_b     5.31033
_cell_length_c     4.81787
_cell_angle_alpha  123.37634
_cell_angle_beta   123.37166
_cell_angle_gamma  90.11727
_cell_volume       85.23415
_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 0.98584 0.48572 0.97174 1.00000
  H1 H 0.51278 0.57579 0.54923 1.00000
  H2 H 0.89587 0.43632 0.39510 1.00000
  H3 H 0.49883 0.95843 0.39416 1.00000
  H4 H 0.03629 0.97333 0.54883 1.00000
  Ir1 Ir 0.73568 0.73586 0.47155 1.00000
  Pd1 Pd 0.48580 0.98578 0.97165 1.00000
  Pd2 Pd 0.23598 0.23582 0.47185 1.00000
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