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Ac8Co3H

Alexandria ALEX

Alex-ID: agm005996898 · Space group: R-3m (#166)

Basic Information

Formula
Ac8Co3H
Alex-ID
agm005996898
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
409.93
ų
Cell a
8.4002
Å
Cell b
8.4008
Å
Cell c
8.2712
Å
α angle
120.45
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Co3H
Ac
8.00 · 66.7%
Co
3.00 · 25.0%
H
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-0.0765
eV/atom
Corrected total energy
-58.3967
eV
Raw total energy
-58.3967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
11.1202
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_17_spg12

Decomposition

Ac3Co AcCo AcH2

Computed at

2023-07-10 12:52:17.517940

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: agm005996898).

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 agm005996898
data_agm005996898
_cell_length_a     8.40019
_cell_length_b     8.40084
_cell_length_c     8.27116
_cell_angle_alpha  120.44708
_cell_angle_beta   89.99999
_cell_angle_gamma  119.99742
_cell_volume       409.93236
_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
  Ac1 Ac 0.25590 0.51181 0.76788 1.00000
  Ac2 Ac 0.74410 0.48819 0.23212 1.00000
  Ac3 Ac 0.26087 0.01361 0.76652 1.00000
  Ac4 Ac 0.75275 0.01361 0.76652 1.00000
  Ac5 Ac 0.75196 0.50393 0.76579 1.00000
  Ac6 Ac 0.24804 0.49607 0.23421 1.00000
  Ac7 Ac 0.24725 0.98639 0.23348 1.00000
  Ac8 Ac 0.73913 0.98639 0.23348 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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