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CdIn2H6Ir

Alexandria ALEX

Alex-ID: agm007332343 · Space group: P1 (#1)

Basic Information

Formula
CdIn2H6Ir
Alex-ID
agm007332343
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
145.90
ų
Cell a
4.5683
Å
Cell b
5.3715
Å
Cell c
6.8499
Å
α angle
87.80
°
β angle
107.46
°
γ angle
113.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdIn2H6Ir
Cd
1.00 · 10.0%
In
2.00 · 20.0%
H
6.00 · 60.0%
Ir
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0738
eV/atom
Formation energy
-0.0454
eV/atom
Corrected total energy
-35.2158
eV
Raw total energy
-35.2158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.2658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_734_spg1

Decomposition

Cd4In3 CdIn6 InH6Ir

Computed at

2024-03-26 06:07:32.859578

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: agm007332343).

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 agm007332343
data_agm007332343
_cell_length_a     4.56830
_cell_length_b     5.37151
_cell_length_c     6.84987
_cell_angle_alpha  87.79867
_cell_angle_beta   107.45697
_cell_angle_gamma  113.92571
_cell_volume       145.89749
_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 0.67395 0.74117 0.09513 1.00000
  In1 In 0.03127 0.38810 0.13995 1.00000
  In2 In 0.64989 0.04223 0.73009 1.00000
  H1 H 0.09577 0.82669 0.59991 1.00000
  H2 H 0.17556 0.00073 0.31154 1.00000
  H3 H 0.46990 0.35862 0.53620 1.00000
  H4 H 0.67459 0.90107 0.41311 1.00000
  H5 H 0.18179 0.26312 0.73200 1.00000
  H6 H 0.95985 0.36437 0.44005 1.00000
  Ir1 Ir 0.08744 0.11389 0.50204 1.00000
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