Al5CoH7

Alexandria ALEX

Alex-ID: agm007347428 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

Al5CoH7

Alex-ID

agm007347428

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

257.37

Å³

Cell a

2.9941

Cell b

4.4779

Cell c

20.9395

α angle

102.78

β angle

90.16

γ angle

109.39

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Al5CoH7

10.00 · 38.5%

2.00 · 7.7%

14.00 · 53.8%

Energy & Stability

Energy above hull

0.1893

eV/atom

Formation energy

-0.0203

eV/atom

Corrected total energy

-97.5873

Raw total energy

-97.5873

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.1540

DOS at Fermi level

3.4413

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB5C7_276_spg8

Decomposition

Al9Co2 Al5Co2 AlH3

Computed at

2024-02-08 00:41:16

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: agm007347428).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007347428
data_agm007347428
_cell_length_a     2.99415
_cell_length_b     4.47789
_cell_length_c     20.93952
_cell_angle_alpha  102.77862
_cell_angle_beta   90.15710
_cell_angle_gamma  109.39071
_cell_volume       257.37488
_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 0.08423 0.09557 0.98219 1.00000
  Al2 Al 0.35259 0.62831 0.07522 1.00000
  Al3 Al 0.75980 0.44333 0.85615 1.00000
  Al4 Al 0.15834 0.23461 0.71384 1.00000
  Al5 Al 0.41833 0.75633 0.26513 1.00000
  Al6 Al 0.51683 0.96196 0.46938 1.00000
  Al7 Al 0.31333 0.54785 0.58948 1.00000
  Al8 Al 0.66036 0.24602 0.37111 1.00000
  Al9 Al 0.64910 0.22003 0.19930 1.00000
  Al10 Al 0.46572 0.84559 0.77398 1.00000
  Co1 Co 0.85274 0.62461 0.67572 1.00000
  Co2 Co 0.91444 0.74994 0.16844 1.00000
  H1 H 0.94960 0.81135 0.83130 1.00000
  H2 H 0.00794 0.93250 0.32718 1.00000
  H3 H 0.61059 0.14954 0.93976 1.00000
  H4 H 0.50882 0.93756 0.03027 1.00000
  H5 H 0.44864 0.82019 0.54178 1.00000
  H6 H 0.14953 0.22117 0.52223 1.00000
  H7 H 0.21412 0.35136 0.88874 1.00000
  H8 H 0.03065 0.98158 0.12181 1.00000
  H9 H 0.27850 0.48342 0.36833 1.00000
  H10 H 0.67213 0.26612 0.63957 1.00000
  H11 H 0.89067 0.70564 0.93731 1.00000
  H12 H 0.73707 0.39857 0.12476 1.00000
  H13 H 0.89748 0.72106 0.45244 1.00000
  H14 H 0.98068 0.88064 0.63460 1.00000

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