Navigation

HEAS Data Platform · Materials Science Database

CsCo5H11

Alexandria ALEX

Alex-ID: agm006533741 · Space group: C2/m (#12)

Basic Information

Formula
CsCo5H11
Alex-ID
agm006533741
Elements
3
Sites
17
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.68
ų
Cell a
5.2654
Å
Cell b
5.2654
Å
Cell c
6.2743
Å
α angle
75.10
°
β angle
75.10
°
γ angle
103.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCo5H11
Cs
1.00 · 5.9%
Co
5.00 · 29.4%
H
11.00 · 64.7%

Energy & Stability

Energy above hull
0.1371
eV/atom
Formation energy
0.0367
eV/atom
Corrected total energy
-71.4890
eV
Raw total energy
-71.4890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
9.5193
Total magnetisation
4.7691
μB

Additional Information

Prototype ID

AB5C11_16_spg12

Decomposition

Cs(CoH2)4 CoH H2

Computed at

2024-02-26 10:34:09

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: agm006533741).

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 agm006533741
data_agm006533741
_cell_length_a     5.26537
_cell_length_b     5.26537
_cell_length_c     6.27432
_cell_angle_alpha  75.10104
_cell_angle_beta   75.10104
_cell_angle_gamma  103.68375
_cell_volume       153.68221
_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
  Cs1 Cs 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.24562 0.55246 0.88124 1.00000
  Co2 Co 0.75438 0.44754 0.11876 1.00000
  Co3 Co 0.44754 0.75438 0.11876 1.00000
  Co4 Co 0.55246 0.24562 0.88124 1.00000
  Co5 Co 0.50000 0.50000 0.50000 1.00000
  H1 H 0.70740 0.70740 0.22504 1.00000
  H2 H 0.29260 0.29260 0.77496 1.00000
  H3 H 0.91417 0.43509 0.86081 1.00000
  H4 H 0.08583 0.56491 0.13919 1.00000
  H5 H 0.56491 0.08583 0.13919 1.00000
  H6 H 0.43509 0.91417 0.86081 1.00000
  H7 H 0.50000 0.50000 0.00000 1.00000
  H8 H 0.59583 0.27661 0.39461 1.00000
  H9 H 0.40417 0.72339 0.60539 1.00000
  H10 H 0.72339 0.40417 0.60539 1.00000
  H11 H 0.27661 0.59583 0.39461 1.00000
Get direct link