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Cr(H2Ru)6

Alexandria ALEX

Alex-ID: agm007348561 · Space group: R-3 (#148)

Basic Information

Formula
Cr(H2Ru)6
Alex-ID
agm007348561
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
136.34
ų
Cell a
5.2350
Å
Cell b
5.2374
Å
Cell c
5.2412
Å
α angle
100.02
°
β angle
99.91
°
γ angle
99.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(H2Ru)6
Cr
1.00 · 5.3%
H
12.00 · 63.2%
Ru
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1358
eV/atom
Formation energy
0.1108
eV/atom
Corrected total energy
-102.0497
eV
Raw total energy
-102.0497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
15.4145
Total magnetisation
2.5140
μB

Additional Information

Prototype ID

AB6C12_149_spg148

Decomposition

H8Ru3 CrH2Ru Ru

Computed at

2024-02-10 10:01:01

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: agm007348561).

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 agm007348561
data_agm007348561
_cell_length_a     5.23496
_cell_length_b     5.23744
_cell_length_c     5.24122
_cell_angle_alpha  100.01895
_cell_angle_beta   99.91230
_cell_angle_gamma  99.91150
_cell_volume       136.34069
_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 0.00000 0.50000 0.00000 1.00000
  H1 H 0.82366 0.04374 0.40577 1.00000
  H2 H 0.40531 0.32336 0.54376 1.00000
  H3 H 0.54343 0.90489 0.82394 1.00000
  H4 H 0.17634 0.95626 0.59423 1.00000
  H5 H 0.59469 0.67664 0.45624 1.00000
  H6 H 0.45657 0.09511 0.17606 1.00000
  H7 H 0.04056 0.39705 0.32278 1.00000
  H8 H 0.10317 0.17682 0.95977 1.00000
  H9 H 0.67689 0.45942 0.10300 1.00000
  H10 H 0.95944 0.60295 0.67722 1.00000
  H11 H 0.89683 0.82318 0.04023 1.00000
  H12 H 0.32311 0.54058 0.89700 1.00000
  Ru1 Ru 0.71527 0.35597 0.42497 1.00000
  Ru2 Ru 0.57494 0.78479 0.14433 1.00000
  Ru3 Ru 0.14413 0.07474 0.28467 1.00000
  Ru4 Ru 0.28473 0.64403 0.57503 1.00000
  Ru5 Ru 0.42506 0.21521 0.85567 1.00000
  Ru6 Ru 0.85587 0.92526 0.71533 1.00000
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