Navigation

HEAS Data Platform · Materials Science Database

CaCoH6Ru

Alexandria ALEX

Alex-ID: agm007016156 · Space group: Imma (#74)

Basic Information

Formula
CaCoH6Ru
Alex-ID
agm007016156
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
141.65
ų
Cell a
5.8465
Å
Cell b
5.8465
Å
Cell c
5.8465
Å
α angle
117.64
°
β angle
121.82
°
γ angle
90.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCoH6Ru
Ca
2.00 · 11.1%
Co
2.00 · 11.1%
H
12.00 · 66.7%
Ru
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0637
eV/atom
Formation energy
-0.2986
eV/atom
Corrected total energy
-81.0559
eV
Raw total energy
-81.0559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
4.1330
Total magnetisation
1.6920
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

Ca2H6Ru H2 CoH H8Ru3

Computed at

2024-03-05 13:41:15.153405

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: agm007016156).

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 agm007016156
data_agm007016156
_cell_length_a     5.84654
_cell_length_b     5.84654
_cell_length_c     5.84654
_cell_angle_alpha  117.63520
_cell_angle_beta   121.82112
_cell_angle_gamma  90.50940
_cell_volume       141.65342
_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
  Ca1 Ca 0.38934 0.63934 0.75000 1.00000
  Ca2 Ca 0.61066 0.36066 0.25000 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  H1 H 0.88976 0.63976 0.25000 1.00000
  H2 H 0.33224 0.08224 0.25000 1.00000
  H3 H 0.87509 0.07255 0.20812 1.00000
  H4 H 0.36443 0.66696 0.29188 1.00000
  H5 H 0.36443 0.07255 0.69746 1.00000
  H6 H 0.87509 0.66696 0.80254 1.00000
  H7 H 0.11024 0.36024 0.75000 1.00000
  H8 H 0.66776 0.91776 0.75000 1.00000
  H9 H 0.12491 0.92745 0.79188 1.00000
  H10 H 0.63557 0.33304 0.70812 1.00000
  H11 H 0.63557 0.92745 0.30254 1.00000
  H12 H 0.12491 0.33304 0.19746 1.00000
  Ru1 Ru 0.00000 0.50000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
Get direct link