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Ca(CoH2)3

Alexandria ALEX

Alex-ID: agm006533764 · Space group: R3 (#146)

Basic Information

Formula
Ca(CoH2)3
Alex-ID
agm006533764
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
81.68
ų
Cell a
5.6071
Å
Cell b
5.6071
Å
Cell c
5.6071
Å
α angle
45.49
°
β angle
45.49
°
γ angle
45.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(CoH2)3
Ca
1.00 · 10.0%
Co
3.00 · 30.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0949
eV/atom
Formation energy
-0.2088
eV/atom
Corrected total energy
-44.8994
eV
Raw total energy
-44.8994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
5.7707
Total magnetisation
1.1825
μB

Additional Information

Prototype ID

AB3C6_253_spg1

Decomposition

Co3H2 Ca3(CoH6)2 CoH

Computed at

2024-02-28 06:53:51.253143

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: agm006533764).

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 agm006533764
data_agm006533764
_cell_length_a     5.60708
_cell_length_b     5.60708
_cell_length_c     5.60708
_cell_angle_alpha  45.49055
_cell_angle_beta   45.49055
_cell_angle_gamma  45.49055
_cell_volume       81.68357
_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 0.87229 0.87229 0.87229 1.00000
  Co1 Co 0.34272 0.34272 0.34272 1.00000
  Co2 Co 0.67451 0.67451 0.67451 1.00000
  Co3 Co 0.05416 0.05416 0.05416 1.00000
  H1 H 0.94045 0.45368 0.42519 1.00000
  H2 H 0.44137 0.71205 0.08354 1.00000
  H3 H 0.71205 0.08354 0.44137 1.00000
  H4 H 0.42519 0.94045 0.45368 1.00000
  H5 H 0.45368 0.42519 0.94045 1.00000
  H6 H 0.08354 0.44137 0.71205 1.00000
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