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Ac3Mg3Co

Alexandria ALEX

Alex-ID: agm044862243 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Ac3Mg3Co
Alex-ID
agm044862243
Elements
3
Sites
28
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
875.56
ų
Cell a
10.7382
Å
Cell b
10.7382
Å
Cell c
10.7382
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Mg3Co
Ac
12.00 · 42.9%
Mg
12.00 · 42.9%
Co
4.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0982
eV/atom
Corrected total energy
-99.6808
eV
Raw total energy
-99.6808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.1411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_45_spg227

Decomposition

Ac3Mg3Co

Computed at

2024-09-30 12:01:08.557772

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: agm044862243).

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 agm044862243
data_agm044862243
_cell_length_a     10.73825
_cell_length_b     10.73825
_cell_length_c     10.73825
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       875.55844
_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 0.44594 0.05406 0.05406 1.00000
  Ac2 Ac 0.19594 0.80406 0.19594 1.00000
  Ac3 Ac 0.80406 0.19594 0.80406 1.00000
  Ac4 Ac 0.19594 0.80406 0.80406 1.00000
  Ac5 Ac 0.19594 0.19594 0.80406 1.00000
  Ac6 Ac 0.80406 0.80406 0.19594 1.00000
  Ac7 Ac 0.05406 0.05406 0.44594 1.00000
  Ac8 Ac 0.05406 0.44594 0.05406 1.00000
  Ac9 Ac 0.44594 0.05406 0.44594 1.00000
  Ac10 Ac 0.44594 0.44594 0.05406 1.00000
  Ac11 Ac 0.80406 0.19594 0.19594 1.00000
  Ac12 Ac 0.05406 0.44594 0.44594 1.00000
  Mg1 Mg 0.82438 0.82438 0.82438 1.00000
  Mg2 Mg 0.42562 0.72315 0.42562 1.00000
  Mg3 Mg 0.72315 0.42562 0.42562 1.00000
  Mg4 Mg 0.42562 0.42562 0.72315 1.00000
  Mg5 Mg 0.52685 0.82438 0.82438 1.00000
  Mg6 Mg 0.82438 0.82438 0.52685 1.00000
  Mg7 Mg 0.82438 0.52685 0.82438 1.00000
  Mg8 Mg 0.42562 0.42562 0.42562 1.00000
  Mg9 Mg 0.62500 0.62500 0.62500 1.00000
  Mg10 Mg 0.62500 0.12500 0.62500 1.00000
  Mg11 Mg 0.12500 0.62500 0.62500 1.00000
  Mg12 Mg 0.62500 0.62500 0.12500 1.00000
  Co1 Co 0.12500 0.12500 0.12500 1.00000
  Co2 Co 0.12500 0.62500 0.12500 1.00000
  Co3 Co 0.62500 0.12500 0.12500 1.00000
  Co4 Co 0.12500 0.12500 0.62500 1.00000
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