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Cr2H6Ru

Alexandria ALEX

Alex-ID: agm006579804 · Space group: Pnnm (#58)

Basic Information

Formula
Cr2H6Ru
Alex-ID
agm006579804
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
150.02
ų
Cell a
4.3189
Å
Cell b
4.7616
Å
Cell c
7.2950
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2H6Ru
Cr
4.00 · 22.2%
H
12.00 · 66.7%
Ru
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1145
eV/atom
Formation energy
0.0542
eV/atom
Corrected total energy
-94.9456
eV
Raw total energy
-94.9456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
6.9426
Total magnetisation
16.0214
μB

Additional Information

Prototype ID

AB2C6_1738_spg14

Decomposition

CrH2Ru CrH H2

Computed at

2024-01-29 02:17:28.828107

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: agm006579804).

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 agm006579804
data_agm006579804
_cell_length_a     4.31893
_cell_length_b     4.76157
_cell_length_c     7.29502
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       150.02137
_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 0.50000 0.50000 0.70268 1.00000
  Cr2 Cr 0.00000 0.00000 0.79732 1.00000
  Cr3 Cr 0.00000 0.00000 0.20268 1.00000
  Cr4 Cr 0.50000 0.50000 0.29732 1.00000
  H1 H 0.24172 0.68749 0.14429 1.00000
  H2 H 0.24172 0.68749 0.85571 1.00000
  H3 H 0.28196 0.68881 0.50000 1.00000
  H4 H 0.78196 0.81119 0.00000 1.00000
  H5 H 0.74172 0.81251 0.64429 1.00000
  H6 H 0.74172 0.81251 0.35571 1.00000
  H7 H 0.75828 0.31251 0.85571 1.00000
  H8 H 0.75828 0.31251 0.14429 1.00000
  H9 H 0.71804 0.31119 0.50000 1.00000
  H10 H 0.21804 0.18881 0.00000 1.00000
  H11 H 0.25828 0.18749 0.35571 1.00000
  H12 H 0.25828 0.18749 0.64429 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.50000 0.00000 1.00000
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