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Cr(H3Ru)4

Alexandria ALEX

Alex-ID: agm099640321 · Space group: P1 (#1)

Basic Information

Formula
Cr(H3Ru)4
Alex-ID
agm099640321
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
117.26
ų
Cell a
2.9827
Å
Cell b
6.0298
Å
Cell c
6.5297
Å
α angle
92.97
°
β angle
90.25
°
γ angle
90.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(H3Ru)4
Cr
1.00 · 5.9%
H
12.00 · 70.6%
Ru
4.00 · 23.5%

Energy & Stability

Energy above hull
0.1270
eV/atom
Formation energy
0.1006
eV/atom
Corrected total energy
-83.8930
eV
Raw total energy
-83.8930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
5.0827
Total magnetisation
2.3165
μB

Additional Information

Prototype ID

AB4C12_847_spg1

Decomposition

H8Ru3 CrH2Ru H2

Computed at

2025-04-15 14:19:54

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: agm099640321).

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 agm099640321
data_agm099640321
_cell_length_a     2.98266
_cell_length_b     6.02980
_cell_length_c     6.52970
_cell_angle_alpha  92.96992
_cell_angle_beta   90.24907
_cell_angle_gamma  90.83516
_cell_volume       117.26379
_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 0.43499 0.20971 0.69927 1.00000
  H1 H 0.43577 0.19086 0.00143 1.00000
  H2 H 0.92987 0.66832 0.91094 1.00000
  H3 H 0.44617 0.37772 0.34694 1.00000
  H4 H 0.54049 0.69189 0.47895 1.00000
  H5 H 0.43842 0.83257 0.86847 1.00000
  H6 H 0.44333 0.55335 0.03588 1.00000
  H7 H 0.41709 0.01339 0.35245 1.00000
  H8 H 0.96037 0.59347 0.23052 1.00000
  H9 H 0.93919 0.41401 0.74055 1.00000
  H10 H 0.97063 0.82064 0.69654 1.00000
  H11 H 0.93148 0.20436 0.32821 1.00000
  H12 H 0.88040 0.90563 0.19778 1.00000
  Ru1 Ru 0.94072 0.95640 0.93090 1.00000
  Ru2 Ru 0.93970 0.41261 0.01210 1.00000
  Ru3 Ru 0.91043 0.94472 0.45904 1.00000
  Ru4 Ru 0.94095 0.46036 0.46005 1.00000
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