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CaH7Ir2

Alexandria ALEX

Alex-ID: agm006202811 · Space group: P-1 (#2)

Basic Information

Formula
CaH7Ir2
Alex-ID
agm006202811
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
94.44
ų
Cell a
7.1716
Å
Cell b
5.1594
Å
Cell c
4.7459
Å
α angle
118.23
°
β angle
37.66
°
γ angle
110.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaH7Ir2
H
7.00 · 70.0%
Ca
1.00 · 10.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1063
eV/atom
Formation energy
-0.2663
eV/atom
Corrected total energy
-45.0655
eV
Raw total energy
-45.0655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_414_spg2

Decomposition

Ca3(H6Ir)2 Ir H2

Computed at

2023-10-28 10:10:34

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: agm006202811).

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 agm006202811
data_agm006202811
_cell_length_a     7.17164
_cell_length_b     5.15939
_cell_length_c     4.74594
_cell_angle_alpha  118.23035
_cell_angle_beta   37.65796
_cell_angle_gamma  110.55925
_cell_volume       94.43581
_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
  H1 H 0.02322 0.85576 0.39680 1.00000
  H2 H 0.75769 0.95045 0.22903 1.00000
  H3 H 0.54096 0.59185 0.69045 1.00000
  H4 H 0.20957 0.19578 0.05448 1.00000
  H5 H 0.28887 0.76104 0.56454 1.00000
  H6 H 0.50541 0.11960 0.10340 1.00000
  H7 H 0.83699 0.51567 0.73901 1.00000
  Ca1 Ca 0.02320 0.35581 0.89683 1.00000
  Ir1 Ir 0.38548 0.91385 0.84366 1.00000
  Ir2 Ir 0.66100 0.79759 0.94995 1.00000
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