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Cr5HIrRu2

Alexandria ALEX

Alex-ID: agm007010249 · Space group: P2_1/m (#11)

Basic Information

Formula
Cr5HIrRu2
Alex-ID
agm007010249
Elements
4
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
213.00
ų
Cell a
4.5289
Å
Cell b
7.3564
Å
Cell c
6.5080
Å
α angle
90.00
°
β angle
100.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5HIrRu2
Cr
10.00 · 55.6%
H
2.00 · 11.1%
Ir
2.00 · 11.1%
Ru
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1648
eV/atom
Formation energy
0.0889
eV/atom
Corrected total energy
-155.9393
eV
Raw total energy
-155.9393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
15.0356
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_236_spg36

Decomposition

CrH Ru CrIr Cr

Computed at

2025-05-27 13:35:01

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: agm007010249).

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 agm007010249
data_agm007010249
_cell_length_a     4.52885
_cell_length_b     7.35638
_cell_length_c     6.50799
_cell_angle_alpha  90.00000
_cell_angle_beta   100.77762
_cell_angle_gamma  90.00000
_cell_volume       212.99512
_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 0.52208 0.25000 0.23018 1.00000
  Cr2 Cr 0.39335 0.42093 0.61632 1.00000
  Cr3 Cr 0.50000 0.50000 0.00000 1.00000
  Cr4 Cr 0.60665 0.57907 0.38368 1.00000
  Cr5 Cr 0.19650 0.75000 0.09522 1.00000
  Cr6 Cr 0.47792 0.75000 0.76982 1.00000
  Cr7 Cr 0.60665 0.92093 0.38368 1.00000
  Cr8 Cr 0.50000 0.00000 0.00000 1.00000
  Cr9 Cr 0.39335 0.07907 0.61632 1.00000
  Cr10 Cr 0.80350 0.25000 0.90478 1.00000
  H1 H 0.41442 0.25000 0.85979 1.00000
  H2 H 0.58558 0.75000 0.14021 1.00000
  Ir1 Ir 0.10849 0.75000 0.45784 1.00000
  Ir2 Ir 0.89151 0.25000 0.54216 1.00000
  Ru1 Ru 0.04725 0.44171 0.21134 1.00000
  Ru2 Ru 0.95275 0.55829 0.78866 1.00000
  Ru3 Ru 0.95275 0.94171 0.78866 1.00000
  Ru4 Ru 0.04725 0.05829 0.21134 1.00000
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