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CaZn2CoH8

Alexandria ALEX

Alex-ID: agm007417367 · Space group: P-1 (#2)

Basic Information

Formula
CaZn2CoH8
Alex-ID
agm007417367
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
104.85
ų
Cell a
4.1959
Å
Cell b
4.8698
Å
Cell c
5.3051
Å
α angle
104.55
°
β angle
92.22
°
γ angle
89.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZn2CoH8
Ca
1.00 · 8.3%
Zn
2.00 · 16.7%
Co
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
-0.2057
eV/atom
Corrected total energy
-40.0687
eV
Raw total energy
-40.0687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1981
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_294_spg2

Decomposition

ZnH2 Ca3(CoH6)2 Zn3(CoH)2 CoH

Computed at

2025-02-26 17:22:31

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: agm007417367).

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 agm007417367
data_agm007417367
_cell_length_a     4.19594
_cell_length_b     4.86984
_cell_length_c     5.30513
_cell_angle_alpha  104.54856
_cell_angle_beta   92.22328
_cell_angle_gamma  89.38267
_cell_volume       104.84759
_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 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.51373 0.79038 0.15098 1.00000
  Zn2 Zn 0.48627 0.20962 0.84902 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  H1 H 0.83528 0.30858 0.04436 1.00000
  H2 H 0.10839 0.01292 0.72420 1.00000
  H3 H 0.28024 0.17216 0.16265 1.00000
  H4 H 0.16472 0.69142 0.95564 1.00000
  H5 H 0.89161 0.98708 0.27580 1.00000
  H6 H 0.71976 0.82784 0.83735 1.00000
  H7 H 0.49481 0.68451 0.41860 1.00000
  H8 H 0.50519 0.31549 0.58140 1.00000
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