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Ac3(Ga2Co)2

Alexandria ALEX

Alex-ID: agm003339552 · Space group: C2/m (#12)

Basic Information

Formula
Ac3(Ga2Co)2
Alex-ID
agm003339552
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.21
ų
Cell a
4.5586
Å
Cell b
6.0083
Å
Cell c
8.4449
Å
α angle
99.99
°
β angle
90.00
°
γ angle
112.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(Ga2Co)2
Ac
3.00 · 33.3%
Ga
4.00 · 44.4%
Co
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
-0.3834
eV/atom
Corrected total energy
-42.1404
eV
Raw total energy
-42.1404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_34_spg12

Decomposition

AcGaCo AcGa2

Computed at

2022-01-27 01:50:16.546212

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: agm003339552).

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 agm003339552
data_agm003339552
_cell_length_a     4.55857
_cell_length_b     6.00826
_cell_length_c     8.44486
_cell_angle_alpha  99.99157
_cell_angle_beta   90.00000
_cell_angle_gamma  112.29399
_cell_volume       210.21106
_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 0.60955 0.21910 0.69483 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.39045 0.78090 0.30517 1.00000
  Ga1 Ga 0.71729 0.43458 0.09527 1.00000
  Ga2 Ga 0.28271 0.56542 0.90473 1.00000
  Ga3 Ga 0.87995 0.75990 0.59330 1.00000
  Ga4 Ga 0.12005 0.24010 0.40670 1.00000
  Co1 Co 0.69667 0.39335 0.37895 1.00000
  Co2 Co 0.30333 0.60665 0.62105 1.00000
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