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Ac3Ga2Ag3

Alexandria ALEX

Alex-ID: agm003330985 · Space group: Cmcm (#63)

Basic Information

Formula
Ac3Ga2Ag3
Alex-ID
agm003330985
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
442.81
ų
Cell a
4.7621
Å
Cell b
6.2464
Å
Cell c
16.1019
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Ga2Ag3
Ac
6.00 · 37.5%
Ga
4.00 · 25.0%
Ag
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0458
eV/atom
Formation energy
-0.3741
eV/atom
Corrected total energy
-59.8609
eV
Raw total energy
-59.8609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
15.3701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_130_spg63

Decomposition

AcAg2 AcGa2 AcAg

Computed at

2022-01-22 17:55:52.200265

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: agm003330985).

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 agm003330985
data_agm003330985
_cell_length_a     4.76211
_cell_length_b     6.24643
_cell_length_c     16.10193
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.40719
_cell_volume       442.80777
_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 0.89623 0.79246 0.39948 1.00000
  Ac2 Ac 0.10377 0.20754 0.89948 1.00000
  Ac3 Ac 0.89623 0.79246 0.10052 1.00000
  Ac4 Ac 0.10377 0.20754 0.60052 1.00000
  Ac5 Ac 0.60917 0.21835 0.25000 1.00000
  Ac6 Ac 0.39083 0.78165 0.75000 1.00000
  Ga1 Ga 0.80596 0.61192 0.89885 1.00000
  Ga2 Ga 0.19404 0.38808 0.39885 1.00000
  Ga3 Ga 0.80596 0.61192 0.60115 1.00000
  Ga4 Ga 0.19404 0.38808 0.10115 1.00000
  Ag1 Ag 0.61140 0.22281 0.45630 1.00000
  Ag2 Ag 0.38860 0.77719 0.95630 1.00000
  Ag3 Ag 0.61140 0.22281 0.04370 1.00000
  Ag4 Ag 0.38860 0.77719 0.54370 1.00000
  Ag5 Ag 0.31708 0.63417 0.25000 1.00000
  Ag6 Ag 0.68292 0.36583 0.75000 1.00000
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