Navigation

HEAS Data Platform · Materials Science Database

Cr2(HRu)3

Alexandria ALEX

Alex-ID: agm005572988 · Space group: Cm (#8)

Basic Information

Formula
Cr2(HRu)3
Alex-ID
agm005572988
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
149.70
ų
Cell a
2.7356
Å
Cell b
4.7610
Å
Cell c
12.0036
Å
α angle
88.65
°
β angle
90.00
°
γ angle
106.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2(HRu)3
Cr
4.00 · 25.0%
H
6.00 · 37.5%
Ru
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1930
eV/atom
Formation energy
0.1252
eV/atom
Corrected total energy
-111.5838
eV
Raw total energy
-111.5838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0405
eV
DOS at Fermi level
12.0060
Total magnetisation
0.0046
μB

Additional Information

Prototype ID

A2B3C3_244_spg8

Decomposition

CrH2Ru CrH Ru

Computed at

2023-06-05 21:15:07.117042

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: agm005572988).

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 agm005572988
data_agm005572988
_cell_length_a     2.73560
_cell_length_b     4.76096
_cell_length_c     12.00365
_cell_angle_alpha  88.64974
_cell_angle_beta   90.00000
_cell_angle_gamma  106.69607
_cell_volume       149.70011
_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 0.64491 0.28983 0.95251 1.00000
  Cr2 Cr 0.93397 0.86794 0.65479 1.00000
  Cr3 Cr 0.39399 0.78797 0.43795 1.00000
  Cr4 Cr 0.39756 0.79511 0.05096 1.00000
  H1 H 0.74743 0.49486 0.82646 1.00000
  H2 H 0.82413 0.64825 0.98464 1.00000
  H3 H 0.83463 0.66926 0.52427 1.00000
  H4 H 0.29063 0.58125 0.17396 1.00000
  H5 H 0.03104 0.06207 0.99868 1.00000
  H6 H 0.02547 0.05094 0.49748 1.00000
  Ru1 Ru 0.64377 0.28755 0.55392 1.00000
  Ru2 Ru 0.85116 0.70232 0.26466 1.00000
  Ru3 Ru 0.94437 0.88875 0.85279 1.00000
  Ru4 Ru 0.19852 0.39704 0.73629 1.00000
  Ru5 Ru 0.10041 0.20082 0.14036 1.00000
  Ru6 Ru 0.11802 0.23604 0.35463 1.00000
Get direct link