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Ce2HIr

Alexandria ALEX

Alex-ID: agm003616004 · Space group: Pnma (#62)

Basic Information

Formula
Ce2HIr
Alex-ID
agm003616004
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
311.28
ų
Cell a
4.9766
Å
Cell b
6.5899
Å
Cell c
9.4916
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2HIr
Ce
8.00 · 50.0%
H
4.00 · 25.0%
Ir
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1103
eV/atom
Formation energy
-0.5385
eV/atom
Corrected total energy
-104.4897
eV
Raw total energy
-104.4897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
36.2054
Total magnetisation
6.3179
μB

Additional Information

Prototype ID

ABC2_1215_spg33

Decomposition

Ce5Ir3 CeH2 CeIr

Computed at

2022-05-04 05:04:22.494032

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: agm003616004).

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 agm003616004
data_agm003616004
_cell_length_a     4.97665
_cell_length_b     6.58988
_cell_length_c     9.49162
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       311.28244
_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 0.06258 0.43263 0.85533 1.00000
  Ce2 Ce 0.56258 0.56737 0.14467 1.00000
  Ce3 Ce 0.56258 0.06737 0.35533 1.00000
  Ce4 Ce 0.06258 0.93263 0.64467 1.00000
  Ce5 Ce 0.56241 0.11658 0.90715 1.00000
  Ce6 Ce 0.06241 0.88342 0.09285 1.00000
  Ce7 Ce 0.06241 0.38342 0.40715 1.00000
  Ce8 Ce 0.56241 0.61658 0.59285 1.00000
  H1 H 0.06221 0.07341 0.87459 1.00000
  H2 H 0.56221 0.92659 0.12541 1.00000
  H3 H 0.56221 0.42659 0.37459 1.00000
  H4 H 0.06221 0.57341 0.62541 1.00000
  Ir1 Ir 0.06260 0.82373 0.36922 1.00000
  Ir2 Ir 0.56260 0.17627 0.63078 1.00000
  Ir3 Ir 0.56260 0.67627 0.86922 1.00000
  Ir4 Ir 0.06260 0.32373 0.13078 1.00000
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