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CaDyCoH6

Alexandria ALEX

Alex-ID: agm007670032 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
CaDyCoH6
Alex-ID
agm007670032
Elements
4
Sites
9
Space group
F-43m (#216)
Crystal system
cubic
Volume
82.39
ų
Cell a
4.8843
Å
Cell b
4.8843
Å
Cell c
4.8843
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaDyCoH6
Ca
1.00 · 11.1%
Dy
1.00 · 11.1%
Co
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-0.5695
eV/atom
Corrected total energy
-38.2930
eV
Raw total energy
-38.2930
eV

Electronic Structure

Indirect band gap
0.0425
eV
Direct band gap
0.0425
eV
DOS at Fermi level
2.9043
Total magnetisation
0.5094
μB

Additional Information

Prototype ID

ABCD6_709_spg1

Decomposition

Ca2CoH6 DyH3 Co

Computed at

2024-02-08 05:45:50

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: agm007670032).

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 agm007670032
data_agm007670032
_cell_length_a     4.88426
_cell_length_b     4.88426
_cell_length_c     4.88426
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       82.39117
_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 0.75000 0.75000 0.75000 1.00000
  Dy1 Dy 0.25000 0.25000 0.25000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  H1 H 0.73667 0.73667 0.26333 1.00000
  H2 H 0.26333 0.73667 0.73667 1.00000
  H3 H 0.73667 0.26333 0.73667 1.00000
  H4 H 0.26333 0.26333 0.73667 1.00000
  H5 H 0.73667 0.26333 0.26333 1.00000
  H6 H 0.26333 0.73667 0.26333 1.00000
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