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Cd3H9Ir4

Alexandria ALEX

Alex-ID: agm006366907 · Space group: P1 (#1)

Basic Information

Formula
Cd3H9Ir4
Alex-ID
agm006366907
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
165.71
ų
Cell a
5.7034
Å
Cell b
4.8613
Å
Cell c
7.4983
Å
α angle
72.05
°
β angle
81.66
°
γ angle
56.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3H9Ir4
Cd
3.00 · 18.8%
H
9.00 · 56.3%
Ir
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0917
eV/atom
Formation energy
0.0147
eV/atom
Corrected total energy
-67.1369
eV
Raw total energy
-67.1369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C9_93_spg1

Decomposition

Cd2H4Ir Cd2H7Ir Ir

Computed at

2024-02-25 05:54:40

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: agm006366907).

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 agm006366907
data_agm006366907
_cell_length_a     5.70338
_cell_length_b     4.86135
_cell_length_c     7.49833
_cell_angle_alpha  72.04946
_cell_angle_beta   81.66021
_cell_angle_gamma  56.95239
_cell_volume       165.71319
_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 0.99300 0.05036 0.96858 1.00000
  Cd2 Cd 0.88503 0.30698 0.55210 1.00000
  Cd3 Cd 0.28428 0.20515 0.23666 1.00000
  H1 H 0.15216 0.45789 0.83338 1.00000
  H2 H 0.46799 0.39321 0.96755 1.00000
  H3 H 0.61833 0.87980 0.94126 1.00000
  H4 H 0.76382 0.89253 0.50033 1.00000
  H5 H 0.45319 0.94030 0.67871 1.00000
  H6 H 0.33348 0.46913 0.57044 1.00000
  H7 H 0.72227 0.65488 0.22142 1.00000
  H8 H 0.43899 0.52826 0.33015 1.00000
  H9 H 0.78414 0.12316 0.23672 1.00000
  Ir1 Ir 0.79262 0.75583 0.74413 1.00000
  Ir2 Ir 0.08407 0.78026 0.39062 1.00000
  Ir3 Ir 0.35055 0.62913 0.74426 1.00000
  Ir4 Ir 0.54987 0.58554 0.10509 1.00000
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