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CaCoCuH6

Alexandria ALEX

Alex-ID: agm007016279 · Space group: C2/m (#12)

Basic Information

Formula
CaCoCuH6
Alex-ID
agm007016279
Elements
4
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.16
ų
Cell a
5.8199
Å
Cell b
5.8199
Å
Cell c
5.8707
Å
α angle
60.01
°
β angle
119.99
°
γ angle
119.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCoCuH6
Ca
2.00 · 11.1%
Co
2.00 · 11.1%
Cu
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1242
eV/atom
Formation energy
-0.2026
eV/atom
Corrected total energy
-69.0947
eV
Raw total energy
-69.0946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0755
eV
DOS at Fermi level
2.8827
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

Ca3(CoH6)2 CoH Cu CuH4

Computed at

2025-05-27 18:02:41

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: agm007016279).

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 agm007016279
data_agm007016279
_cell_length_a     5.81985
_cell_length_b     5.81985
_cell_length_c     5.87072
_cell_angle_alpha  60.00834
_cell_angle_beta   119.99166
_cell_angle_gamma  119.48214
_cell_volume       141.16487
_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 0.13512 0.86488 0.38212 1.00000
  Ca2 Ca 0.86488 0.13512 0.61788 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  H1 H 0.57385 0.42615 0.32323 1.00000
  H2 H 0.14014 0.85986 0.89569 1.00000
  H3 H 0.17521 0.43743 0.87732 1.00000
  H4 H 0.56404 0.82551 0.36095 1.00000
  H5 H 0.56257 0.82479 0.87732 1.00000
  H6 H 0.17449 0.43596 0.36095 1.00000
  H7 H 0.42615 0.57385 0.67677 1.00000
  H8 H 0.85986 0.14014 0.10431 1.00000
  H9 H 0.82479 0.56257 0.12268 1.00000
  H10 H 0.43596 0.17449 0.63905 1.00000
  H11 H 0.43743 0.17521 0.12268 1.00000
  H12 H 0.82551 0.56404 0.63905 1.00000
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