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Ac7Ga3Cu2

Alexandria ALEX

Alex-ID: agm101820199 · Space group: P1 (#1)

Basic Information

Formula
Ac7Ga3Cu2
Alex-ID
agm101820199
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
392.21
ų
Cell a
7.2754
Å
Cell b
6.9141
Å
Cell c
11.2365
Å
α angle
60.67
°
β angle
60.95
°
γ angle
56.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7Ga3Cu2
Ac
7.00 · 58.3%
Ga
3.00 · 25.0%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1047
eV/atom
Formation energy
-0.1963
eV/atom
Corrected total energy
-48.5225
eV
Raw total energy
-48.5225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0405
eV
DOS at Fermi level
11.9409
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C7_600_spg164

Decomposition

Ac5Ga3 Ac AcCu2

Computed at

2025-05-18 17:40:55

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: agm101820199).

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 agm101820199
data_agm101820199
_cell_length_a     7.27539
_cell_length_b     6.91414
_cell_length_c     11.23652
_cell_angle_alpha  60.67014
_cell_angle_beta   60.95443
_cell_angle_gamma  56.41776
_cell_volume       392.20687
_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 0.58220 0.59594 0.53517 1.00000
  Ac2 Ac 0.97207 0.56147 0.18005 1.00000
  Ac3 Ac 0.25013 0.88978 0.22523 1.00000
  Ac4 Ac 0.54715 0.20020 0.27654 1.00000
  Ac5 Ac 0.11999 0.42260 0.63812 1.00000
  Ac6 Ac 0.45239 0.69756 0.86103 1.00000
  Ac7 Ac 0.76693 0.01887 0.83659 1.00000
  Ga1 Ga 0.99246 0.12176 0.97854 1.00000
  Ga2 Ga 0.72859 0.01915 0.54515 1.00000
  Ga3 Ga 0.08632 0.08636 0.49693 1.00000
  Cu1 Cu 0.77839 0.51874 0.01994 1.00000
  Cu2 Cu 0.22338 0.36757 0.90670 1.00000
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