Navigation

HEAS Data Platform · Materials Science Database

Y(CoH2)3

Alexandria ALEX

Alex-ID: agm007959366 · Space group: C2/c (#15)

Basic Information

Formula
Y(CoH2)3
Alex-ID
agm007959366
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
150.88
ų
Cell a
5.6246
Å
Cell b
5.6246
Å
Cell c
5.0230
Å
α angle
77.82
°
β angle
77.82
°
γ angle
93.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(CoH2)3
Y
2.00 · 10.0%
Co
6.00 · 30.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1309
eV/atom
Formation energy
-0.2318
eV/atom
Corrected total energy
-99.1810
eV
Raw total energy
-99.1810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7896
Total magnetisation
2.8915
μB

Additional Information

Prototype ID

AB3C6_2422_spg15

Decomposition

YCoH6 Co

Computed at

2024-07-09 19:02:59.751986

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: agm007959366).

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 agm007959366
data_agm007959366
_cell_length_a     5.62455
_cell_length_b     5.62455
_cell_length_c     5.02298
_cell_angle_alpha  77.82430
_cell_angle_beta   77.82430
_cell_angle_gamma  93.58230
_cell_volume       150.88192
_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
  Y1 Y 0.80760 0.19240 0.75000 1.00000
  Y2 Y 0.19240 0.80760 0.25000 1.00000
  Co1 Co 0.06694 0.31809 0.15308 1.00000
  Co2 Co 0.68191 0.93306 0.34692 1.00000
  Co3 Co 0.93306 0.68191 0.84692 1.00000
  Co4 Co 0.31809 0.06694 0.65308 1.00000
  Co5 Co 0.40638 0.59362 0.75000 1.00000
  Co6 Co 0.59362 0.40638 0.25000 1.00000
  H1 H 0.46640 0.87864 0.81071 1.00000
  H2 H 0.12136 0.53360 0.68929 1.00000
  H3 H 0.53360 0.12136 0.18929 1.00000
  H4 H 0.87864 0.46640 0.31071 1.00000
  H5 H 0.16030 0.14181 0.92915 1.00000
  H6 H 0.85819 0.83970 0.57085 1.00000
  H7 H 0.83970 0.85819 0.07085 1.00000
  H8 H 0.14181 0.16030 0.42915 1.00000
  H9 H 0.47501 0.33711 0.60373 1.00000
  H10 H 0.66289 0.52499 0.89627 1.00000
  H11 H 0.52499 0.66289 0.39627 1.00000
  H12 H 0.33711 0.47501 0.10373 1.00000
Get direct link