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Ce2Mg3Ga

Alexandria ALEX

Alex-ID: agm016492347 · Space group: Fmmm (#69)

Basic Information

Formula
Ce2Mg3Ga
Alex-ID
agm016492347
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
289.00
ų
Cell a
10.1637
Å
Cell b
9.3838
Å
Cell c
6.0148
Å
α angle
79.31
°
β angle
65.13
°
γ angle
35.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Mg3Ga
Ce
4.00 · 33.3%
Mg
6.00 · 50.0%
Ga
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-0.1558
eV/atom
Corrected total energy
-41.2313
eV
Raw total energy
-41.2313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
21.8511
Total magnetisation
3.4772
μB

Additional Information

Prototype ID

AB2C3_452_spg2

Decomposition

CeMgGa CeMg3 Ce2Ga

Computed at

2025-04-14 03:34:33

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: agm016492347).

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 agm016492347
data_agm016492347
_cell_length_a     10.16369
_cell_length_b     9.38385
_cell_length_c     6.01480
_cell_angle_alpha  79.31291
_cell_angle_beta   65.12903
_cell_angle_gamma  35.55806
_cell_volume       289.00112
_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 0.25000 0.25000 0.25000 1.00000
  Ce2 Ce 0.21047 0.78953 0.78953 1.00000
  Ce3 Ce 0.75000 0.75000 0.75000 1.00000
  Ce4 Ce 0.78953 0.21047 0.21047 1.00000
  Mg1 Mg 0.81941 0.34792 0.65208 1.00000
  Mg2 Mg 0.65208 0.18059 0.81941 1.00000
  Mg3 Mg 0.18059 0.65208 0.34792 1.00000
  Mg4 Mg 0.34792 0.81941 0.18059 1.00000
  Mg5 Mg 0.17005 0.17005 0.82995 1.00000
  Mg6 Mg 0.82995 0.82995 0.17005 1.00000
  Ga1 Ga 0.66608 0.66608 0.33392 1.00000
  Ga2 Ga 0.33392 0.33392 0.66608 1.00000
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