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Ce3Mg3Ga8

Alexandria ALEX

Alex-ID: agm003376529 · Space group: Immm (#71)

Basic Information

Formula
Ce3Mg3Ga8
Alex-ID
agm003376529
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
290.86
ų
Cell a
4.3478
Å
Cell b
8.6777
Å
Cell c
8.6777
Å
α angle
68.81
°
β angle
75.49
°
γ angle
75.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Mg3Ga8
Ce
3.00 · 21.4%
Mg
3.00 · 21.4%
Ga
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-0.4249
eV/atom
Corrected total energy
-52.7688
eV
Raw total energy
-52.7688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
21.3636
Total magnetisation
2.6478
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Mg5Ga2 Ce(MgGa)2 CeGa3

Computed at

2022-02-09 00:50:24.567572

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: agm003376529).

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 agm003376529
data_agm003376529
_cell_length_a     4.34778
_cell_length_b     8.67772
_cell_length_c     8.67772
_cell_angle_alpha  68.81458
_cell_angle_beta   75.49208
_cell_angle_gamma  75.49208
_cell_volume       290.86068
_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
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.79739 0.20261 0.20261 1.00000
  Ce3 Ce 0.20261 0.79739 0.79739 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.79203 0.20797 1.00000
  Mg3 Mg 0.00000 0.20797 0.79203 1.00000
  Ga1 Ga 0.64390 0.07526 0.63695 1.00000
  Ga2 Ga 0.35610 0.92474 0.36305 1.00000
  Ga3 Ga 0.64390 0.63695 0.07526 1.00000
  Ga4 Ga 0.35610 0.36305 0.92474 1.00000
  Ga5 Ga 0.83859 0.79369 0.52913 1.00000
  Ga6 Ga 0.16141 0.20631 0.47087 1.00000
  Ga7 Ga 0.83859 0.52913 0.79369 1.00000
  Ga8 Ga 0.16141 0.47087 0.20631 1.00000
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