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Cr6H5Ir2

Alexandria ALEX

Alex-ID: agm073033832 · Space group: P-4m2 (#115)

Basic Information

Formula
Cr6H5Ir2
Alex-ID
agm073033832
Elements
3
Sites
13
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
113.21
ų
Cell a
4.8491
Å
Cell b
4.8491
Å
Cell c
4.8144
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr6H5Ir2
Cr
6.00 · 46.2%
H
5.00 · 38.5%
Ir
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1524
eV/atom
Formation energy
0.0106
eV/atom
Corrected total energy
-91.5235
eV
Raw total energy
-91.5235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0178
Total magnetisation
-0.3562
μB

Additional Information

Prototype ID

A2B5C6_233_spg115

Decomposition

Cr2HIr2 CrH

Computed at

2024-10-28 23:29:42

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: agm073033832).

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 agm073033832
data_agm073033832
_cell_length_a     4.84915
_cell_length_b     4.84915
_cell_length_c     4.81440
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       113.20679
_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 0.26540 0.50000 0.78405 1.00000
  Cr2 Cr 0.50000 0.73460 0.21595 1.00000
  Cr3 Cr 0.73460 0.50000 0.78405 1.00000
  Cr4 Cr 0.50000 0.26540 0.21595 1.00000
  Cr5 Cr 0.00000 0.00000 0.00000 1.00000
  Cr6 Cr 0.00000 0.00000 0.50000 1.00000
  H1 H 0.00000 0.25964 0.74613 1.00000
  H2 H 0.25964 0.00000 0.25387 1.00000
  H3 H 0.00000 0.74036 0.74613 1.00000
  H4 H 0.74036 0.00000 0.25387 1.00000
  H5 H 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.50000 0.25787 1.00000
  Ir2 Ir 0.50000 0.00000 0.74213 1.00000
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