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Ac3Ga3Cu

Alexandria ALEX

Alex-ID: agm005937460 · Space group: C2/m (#12)

Basic Information

Formula
Ac3Ga3Cu
Alex-ID
agm005937460
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
394.87
ų
Cell a
4.6207
Å
Cell b
6.3014
Å
Cell c
14.7677
Å
α angle
88.57
°
β angle
81.00
°
γ angle
68.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Ga3Cu
Ac
6.00 · 42.9%
Ga
6.00 · 42.9%
Cu
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-0.4370
eV/atom
Corrected total energy
-57.2648
eV
Raw total energy
-57.2648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
13.0563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_722_spg12

Decomposition

Ac5Ga6 AcCu2

Computed at

2023-08-05 00:54:05.562042

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: agm005937460).

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 agm005937460
data_agm005937460
_cell_length_a     4.62067
_cell_length_b     6.30139
_cell_length_c     14.76768
_cell_angle_alpha  88.56710
_cell_angle_beta   80.99936
_cell_angle_gamma  68.49151
_cell_volume       394.87192
_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 0.58336 0.22780 0.60547 1.00000
  Ac2 Ac 0.41664 0.77220 0.39453 1.00000
  Ac3 Ac 0.22816 0.31565 0.22803 1.00000
  Ac4 Ac 0.77184 0.68435 0.77197 1.00000
  Ac5 Ac 0.39767 0.28195 0.92270 1.00000
  Ac6 Ac 0.60233 0.71805 0.07730 1.00000
  Ga1 Ga 0.88443 0.67857 0.55257 1.00000
  Ga2 Ga 0.11557 0.32143 0.44743 1.00000
  Ga3 Ga 0.10599 0.86369 0.92432 1.00000
  Ga4 Ga 0.89401 0.13631 0.07568 1.00000
  Ga5 Ga 0.93369 0.90145 0.23118 1.00000
  Ga6 Ga 0.06631 0.09855 0.76882 1.00000
  Cu1 Cu 0.71784 0.18721 0.37712 1.00000
  Cu2 Cu 0.28216 0.81279 0.62288 1.00000
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