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CoCuHgOsRu

Alexandria ALEX

Alex-ID: agm002056629 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
CoCuHgOsRu
Alex-ID
agm002056629
Elements
5
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
157.08
ų
Cell a
5.3714
Å
Cell b
3.6019
Å
Cell c
8.1959
Å
α angle
90.00
°
β angle
97.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoCuHgOsRu
Ru
2.00 · 20.0%
Os
2.00 · 20.0%
Hg
2.00 · 20.0%
Cu
2.00 · 20.0%
Co
2.00 · 20.0%

Energy & Stability

Energy above hull
0.6497
eV/atom
Formation energy
0.6426
eV/atom
Corrected total energy
-57.8742
eV
Raw total energy
-57.8742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
11.4468
Total magnetisation
-0.0148
μB

Additional Information

Prototype ID

ABCDE_164_spg8

Decomposition

Os2Ru Co Hg Cu OsRu2

Computed at

2021-11-01 10:12:29

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: agm002056629).

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 agm002056629
data_agm002056629
_cell_length_a     5.37144
_cell_length_b     3.60187
_cell_length_c     8.19593
_cell_angle_alpha  90.00000
_cell_angle_beta   97.86201
_cell_angle_gamma  90.00000
_cell_volume       157.07799
_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
  Ru1 Ru 0.20250 0.00000 0.35063 1.00000
  Ru2 Ru 0.20250 0.50000 0.85063 1.00000
  Os1 Os 0.47013 0.00000 0.97570 1.00000
  Os2 Os 0.47013 0.50000 0.47570 1.00000
  Hg1 Hg 0.78563 0.00000 0.72227 1.00000
  Hg2 Hg 0.78563 0.50000 0.22227 1.00000
  Cu1 Cu 0.98808 0.00000 0.03480 1.00000
  Cu2 Cu 0.98808 0.50000 0.53480 1.00000
  Co1 Co 0.30136 0.00000 0.65641 1.00000
  Co2 Co 0.30136 0.50000 0.15641 1.00000
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