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Ce5Mg

Alexandria ALEX

Alex-ID: agm005479299 · Space group: R32 (#155)

Basic Information

Formula
Ce5Mg
Alex-ID
agm005479299
Elements
2
Sites
6
Space group
R32 (#155)
Crystal system
trigonal
Volume
160.89
ų
Cell a
6.3895
Å
Cell b
6.3895
Å
Cell c
6.3895
Å
α angle
54.52
°
β angle
54.52
°
γ angle
54.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Mg
Ce
5.00 · 83.3%
Mg
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0980
eV/atom
Formation energy
0.0918
eV/atom
Corrected total energy
-30.7130
eV
Raw total energy
-30.7130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.1614
Total magnetisation
2.1058
μB

Additional Information

Prototype ID

AB5_33_spg155

Decomposition

CeMg3 Ce

Computed at

2023-03-21 12:10:59.397629

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: agm005479299).

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 agm005479299
data_agm005479299
_cell_length_a     6.38953
_cell_length_b     6.38953
_cell_length_c     6.38953
_cell_angle_alpha  54.51999
_cell_angle_beta   54.51999
_cell_angle_gamma  54.51999
_cell_volume       160.89160
_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 0.70409 0.00000 0.29591 1.00000
  Ce2 Ce 0.18323 0.18323 0.18323 1.00000
  Ce3 Ce 0.00000 0.29591 0.70409 1.00000
  Ce4 Ce 0.29591 0.70409 0.00000 1.00000
  Ce5 Ce 0.81677 0.81677 0.81677 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
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