Navigation

HEAS Data Platform · Materials Science Database

Ac2Mg3Co

Alexandria ALEX

Alex-ID: agm034366291 · Space group: P-1 (#2)

Basic Information

Formula
Ac2Mg3Co
Alex-ID
agm034366291
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
341.64
ų
Cell a
5.5570
Å
Cell b
6.0191
Å
Cell c
11.5129
Å
α angle
103.93
°
β angle
91.18
°
γ angle
112.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Mg3Co
Ac
4.00 · 33.3%
Mg
6.00 · 50.0%
Co
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1335
eV/atom
Formation energy
0.0341
eV/atom
Corrected total energy
-39.8393
eV
Raw total energy
-39.8393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
9.2993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6594_spg12

Decomposition

AcMg2 Co AcCo

Computed at

2025-04-14 03:37:31

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: agm034366291).

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 agm034366291
data_agm034366291
_cell_length_a     5.55700
_cell_length_b     6.01907
_cell_length_c     11.51294
_cell_angle_alpha  103.92816
_cell_angle_beta   91.18371
_cell_angle_gamma  112.84124
_cell_volume       341.64047
_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 0.50000 0.00000 0.00000 1.00000
  Ac2 Ac 0.83632 0.15813 0.30490 1.00000
  Ac3 Ac 0.16368 0.84187 0.69510 1.00000
  Ac4 Ac 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.92830 0.67709 0.10656 1.00000
  Mg2 Mg 0.17489 0.83500 0.38887 1.00000
  Mg3 Mg 0.63170 0.48637 0.82920 1.00000
  Mg4 Mg 0.36830 0.51363 0.17080 1.00000
  Mg5 Mg 0.82511 0.16500 0.61113 1.00000
  Mg6 Mg 0.07170 0.32291 0.89344 1.00000
  Co1 Co 0.67572 0.88871 0.75995 1.00000
  Co2 Co 0.32428 0.11129 0.24005 1.00000
Get direct link