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Cd2H5Ir4

Alexandria ALEX

Alex-ID: agm007272771 · Space group: Pm (#6)

Basic Information

Formula
Cd2H5Ir4
Alex-ID
agm007272771
Elements
3
Sites
11
Space group
Pm (#6)
Crystal system
monoclinic
Volume
129.36
ų
Cell a
2.7593
Å
Cell b
4.7282
Å
Cell c
10.1780
Å
α angle
76.95
°
β angle
89.68
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2H5Ir4
Cd
2.00 · 18.2%
H
5.00 · 45.5%
Ir
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2442
eV/atom
Formation energy
0.1777
eV/atom
Corrected total energy
-51.5350
eV
Raw total energy
-51.5349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1090_spg12

Decomposition

Cd2H4Ir Cd2H7Ir Ir

Computed at

2024-03-26 04:29:08.765504

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: agm007272771).

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 agm007272771
data_agm007272771
_cell_length_a     2.75929
_cell_length_b     4.72822
_cell_length_c     10.17802
_cell_angle_alpha  76.95066
_cell_angle_beta   89.67722
_cell_angle_gamma  89.98182
_cell_volume       129.35668
_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
  Cd1 Cd 0.26878 0.92258 0.41049 1.00000
  Cd2 Cd 0.76828 0.33679 0.58564 1.00000
  H1 H 0.26841 0.36044 0.91569 1.00000
  H2 H 0.77959 0.27564 0.07764 1.00000
  H3 H 0.27095 0.78821 0.72626 1.00000
  H4 H 0.27124 0.89189 0.02509 1.00000
  H5 H 0.77747 0.51044 0.26975 1.00000
  Ir1 Ir 0.76796 0.57545 0.81927 1.00000
  Ir2 Ir 0.78032 0.89352 0.15499 1.00000
  Ir3 Ir 0.28002 0.38972 0.17783 1.00000
  Ir4 Ir 0.26698 0.05532 0.83735 1.00000
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