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Al2CdCoH6

Alexandria ALEX

Alex-ID: agm007704285 · Space group: C2/c (#15)

Basic Information

Formula
Al2CdCoH6
Alex-ID
agm007704285
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
210.58
ų
Cell a
6.9688
Å
Cell b
6.9688
Å
Cell c
4.5011
Å
α angle
85.43
°
β angle
85.43
°
γ angle
103.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2CdCoH6
Al
4.00 · 20.0%
Cd
2.00 · 10.0%
Co
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1934
eV/atom
Formation energy
0.0055
eV/atom
Corrected total energy
-69.8439
eV
Raw total energy
-69.8439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1239
eV
DOS at Fermi level
2.5246
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_730_spg15

Decomposition

AlH3 Al5Co2 CdH4 AlCo

Computed at

2024-02-09 08:18:57

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: agm007704285).

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 agm007704285
data_agm007704285
_cell_length_a     6.96882
_cell_length_b     6.96882
_cell_length_c     4.50111
_cell_angle_alpha  85.42568
_cell_angle_beta   85.42568
_cell_angle_gamma  103.71777
_cell_volume       210.58076
_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
  Al1 Al 0.87287 0.69193 0.71031 1.00000
  Al2 Al 0.30807 0.12713 0.78969 1.00000
  Al3 Al 0.12713 0.30807 0.28969 1.00000
  Al4 Al 0.69193 0.87287 0.21031 1.00000
  Cd1 Cd 0.26459 0.73541 0.75000 1.00000
  Cd2 Cd 0.73541 0.26459 0.25000 1.00000
  Co1 Co 0.56952 0.43048 0.75000 1.00000
  Co2 Co 0.43048 0.56952 0.25000 1.00000
  H1 H 0.56611 0.21435 0.88362 1.00000
  H2 H 0.78565 0.43389 0.61638 1.00000
  H3 H 0.43389 0.78565 0.11638 1.00000
  H4 H 0.21435 0.56611 0.38362 1.00000
  H5 H 0.81441 0.90046 0.85229 1.00000
  H6 H 0.09954 0.18559 0.64771 1.00000
  H7 H 0.18559 0.09954 0.14771 1.00000
  H8 H 0.90046 0.81441 0.35229 1.00000
  H9 H 0.63831 0.56841 0.03147 1.00000
  H10 H 0.43159 0.36169 0.46853 1.00000
  H11 H 0.36169 0.43159 0.96853 1.00000
  H12 H 0.56841 0.63831 0.53147 1.00000
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