Navigation

HEAS Data Platform · Materials Science Database

Cr4HRu

Alexandria ALEX

Alex-ID: agm007370544 · Space group: C2/c (#15)

Basic Information

Formula
Cr4HRu
Alex-ID
agm007370544
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
127.14
ų
Cell a
5.7953
Å
Cell b
5.7953
Å
Cell c
5.2225
Å
α angle
76.18
°
β angle
76.18
°
γ angle
48.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr4HRu
Cr
8.00 · 66.7%
H
2.00 · 16.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1726
eV/atom
Formation energy
0.1386
eV/atom
Corrected total energy
-100.3555
eV
Raw total energy
-100.3555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6272
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC4_52_spg15

Decomposition

CrH Cr Ru

Computed at

2024-02-08 05:34:40

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: agm007370544).

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 agm007370544
data_agm007370544
_cell_length_a     5.79534
_cell_length_b     5.79534
_cell_length_c     5.22247
_cell_angle_alpha  76.18298
_cell_angle_beta   76.18298
_cell_angle_gamma  48.68665
_cell_volume       127.13925
_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 0.48393 0.69515 0.06143 1.00000
  Cr2 Cr 0.30485 0.51607 0.43857 1.00000
  Cr3 Cr 0.51607 0.30485 0.93857 1.00000
  Cr4 Cr 0.69515 0.48393 0.56143 1.00000
  Cr5 Cr 0.11534 0.31888 0.84893 1.00000
  Cr6 Cr 0.68112 0.88466 0.65107 1.00000
  Cr7 Cr 0.88466 0.68112 0.15107 1.00000
  Cr8 Cr 0.31888 0.11534 0.34893 1.00000
  H1 H 0.50000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.09495 0.90505 0.75000 1.00000
  Ru2 Ru 0.90505 0.09495 0.25000 1.00000
Get direct link