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CrCuH5Ru2

Alexandria ALEX

Alex-ID: agm007129573 · Space group: Cmc2_1 (#36)

Basic Information

Formula
CrCuH5Ru2
Alex-ID
agm007129573
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
134.91
ų
Cell a
6.6044
Å
Cell b
6.6044
Å
Cell c
7.4939
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrCuH5Ru2
Cr
2.00 · 11.1%
Cu
2.00 · 11.1%
H
10.00 · 55.6%
Ru
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1915
eV/atom
Formation energy
0.1440
eV/atom
Corrected total energy
-94.4759
eV
Raw total energy
-94.4759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
11.0841
Total magnetisation
1.2208
μB

Additional Information

Prototype ID

ABC2D5_197_spg36

Decomposition

CuH4 CrH2Ru Ru Cu

Computed at

2025-05-27 17:55:35

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: agm007129573).

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 agm007129573
data_agm007129573
_cell_length_a     6.60438
_cell_length_b     6.60438
_cell_length_c     7.49387
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.62301
_cell_volume       134.91055
_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 0.75810 0.24190 0.45521 1.00000
  Cr2 Cr 0.24190 0.75810 0.95521 1.00000
  Cu1 Cu 0.93056 0.06944 0.01402 1.00000
  Cu2 Cu 0.06944 0.93056 0.51402 1.00000
  H1 H 0.09808 0.90192 0.00563 1.00000
  H2 H 0.80921 0.19079 0.83119 1.00000
  H3 H 0.00053 0.99947 0.74574 1.00000
  H4 H 0.25271 0.74729 0.60894 1.00000
  H5 H 0.64520 0.35480 0.62557 1.00000
  H6 H 0.90192 0.09808 0.50563 1.00000
  H7 H 0.19079 0.80921 0.33119 1.00000
  H8 H 0.99947 0.00053 0.24574 1.00000
  H9 H 0.74729 0.25271 0.10894 1.00000
  H10 H 0.35480 0.64520 0.12557 1.00000
  Ru1 Ru 0.58327 0.41673 0.83428 1.00000
  Ru2 Ru 0.37644 0.62356 0.70578 1.00000
  Ru3 Ru 0.41673 0.58327 0.33428 1.00000
  Ru4 Ru 0.62356 0.37644 0.20578 1.00000
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