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AcCeGa

Alexandria ALEX

Alex-ID: agm005688871 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
AcCeGa
Alex-ID
agm005688871
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
179.78
ų
Cell a
4.4193
Å
Cell b
4.6078
Å
Cell c
8.8314
Å
α angle
91.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCeGa
Ac
2.00 · 33.3%
Ce
2.00 · 33.3%
Ga
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.3521
eV/atom
Corrected total energy
-28.2556
eV
Raw total energy
-28.2556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
9.4452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9911_spg59

Decomposition

Ce2Ga Ac5Ga3 Ac

Computed at

2023-06-17 09:11:16.292024

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: agm005688871).

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 agm005688871
data_agm005688871
_cell_length_a     4.41933
_cell_length_b     4.60777
_cell_length_c     8.83143
_cell_angle_alpha  91.41127
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.78221
_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 0.25000 0.24705 0.36543 1.00000
  Ac2 Ac 0.75000 0.75295 0.63457 1.00000
  Ce1 Ce 0.25000 0.80483 0.99081 1.00000
  Ce2 Ce 0.75000 0.19517 0.00919 1.00000
  Ga1 Ga 0.25000 0.26993 0.75539 1.00000
  Ga2 Ga 0.75000 0.73007 0.24461 1.00000
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