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Ac5CdGa

Alexandria ALEX

Alex-ID: agm078024394 · Space group: Cmcm (#63)

Basic Information

Formula
Ac5CdGa
Alex-ID
agm078024394
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
529.56
ų
Cell a
7.3728
Å
Cell b
7.3728
Å
Cell c
18.2528
Å
α angle
90.00
°
β angle
90.00
°
γ angle
147.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5CdGa
Ac
10.00 · 71.4%
Cd
2.00 · 14.3%
Ga
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-0.2190
eV/atom
Corrected total energy
-52.0555
eV
Raw total energy
-52.0555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
17.2706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_646_spg63

Decomposition

Ac5Ga3 AcCd Ac

Computed at

2025-01-09 13:46:36

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: agm078024394).

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 agm078024394
data_agm078024394
_cell_length_a     7.37276
_cell_length_b     7.37276
_cell_length_c     18.25284
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.74204
_cell_volume       529.55856
_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 0.82398 0.17602 0.57343 1.00000
  Ac2 Ac 0.17602 0.82398 0.42657 1.00000
  Ac3 Ac 0.17602 0.82398 0.07343 1.00000
  Ac4 Ac 0.82398 0.17602 0.92657 1.00000
  Ac5 Ac 0.90146 0.09854 0.13694 1.00000
  Ac6 Ac 0.09854 0.90146 0.86306 1.00000
  Ac7 Ac 0.09854 0.90146 0.63694 1.00000
  Ac8 Ac 0.90146 0.09854 0.36306 1.00000
  Ac9 Ac 0.60390 0.39610 0.25000 1.00000
  Ac10 Ac 0.39610 0.60390 0.75000 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.71193 0.28807 0.75000 1.00000
  Ga2 Ga 0.28807 0.71193 0.25000 1.00000
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