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Cr2HIr6

Alexandria ALEX

Alex-ID: agm097371663 · Space group: P4/mmm (#123)

Basic Information

Formula
Cr2HIr6
Alex-ID
agm097371663
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
115.05
ų
Cell a
3.8614
Å
Cell b
3.8614
Å
Cell c
7.7160
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2HIr6
Cr
2.00 · 22.2%
H
1.00 · 11.1%
Ir
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0811
eV/atom
Formation energy
-0.1220
eV/atom
Corrected total energy
-76.7505
eV
Raw total energy
-76.7505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5654
Total magnetisation
3.2016
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

CrIr3 H2

Computed at

2025-04-06 23:54:33

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: agm097371663).

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 agm097371663
data_agm097371663
_cell_length_a     3.86139
_cell_length_b     3.86139
_cell_length_c     7.71601
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       115.04850
_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
  Cr1 Cr 0.50000 0.50000 0.75435 1.00000
  Cr2 Cr 0.50000 0.50000 0.24565 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.75533 1.00000
  Ir2 Ir 0.00000 0.00000 0.24467 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
  Ir4 Ir 0.00000 0.50000 0.00000 1.00000
  Ir5 Ir 0.50000 0.00000 0.50000 1.00000
  Ir6 Ir 0.50000 0.00000 0.00000 1.00000
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