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AlCdH5Ir2

Alexandria ALEX

Alex-ID: agm007140656 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
AlCdH5Ir2
Alex-ID
agm007140656
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
91.23
ų
Cell a
6.1506
Å
Cell b
6.1506
Å
Cell c
6.1506
Å
α angle
146.81
°
β angle
133.77
°
γ angle
58.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCdH5Ir2
Al
1.00 · 11.1%
Cd
1.00 · 11.1%
H
5.00 · 55.6%
Ir
2.00 · 22.2%

Energy & Stability

Energy above hull
0.4480
eV/atom
Formation energy
0.1782
eV/atom
Corrected total energy
-36.9862
eV
Raw total energy
-36.9862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0453
eV
DOS at Fermi level
1.9633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_807_spg71

Decomposition

AlH6Ir AlIr7 Cd2H7Ir AlIr

Computed at

2024-06-24 12:10:41.095020

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: agm007140656).

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 agm007140656
data_agm007140656
_cell_length_a     6.15065
_cell_length_b     6.15065
_cell_length_c     6.15065
_cell_angle_alpha  146.81148
_cell_angle_beta   133.77042
_cell_angle_gamma  58.08608
_cell_volume       91.22835
_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
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  H1 H 0.13519 0.79680 0.33840 1.00000
  H2 H 0.86481 0.20320 0.66160 1.00000
  H3 H 0.54160 0.20320 0.33840 1.00000
  H4 H 0.45840 0.79680 0.66160 1.00000
  H5 H 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.26237 0.26237 0.00000 1.00000
  Ir2 Ir 0.73763 0.73763 0.00000 1.00000
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