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CeMg5

Alexandria ALEX

Alex-ID: agm003201797 · Space group: P-6m2 (#187)

Basic Information

Formula
CeMg5
Alex-ID
agm003201797
Elements
2
Sites
6
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
141.24
ų
Cell a
3.1655
Å
Cell b
3.1655
Å
Cell c
16.2763
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMg5
Ce
1.00 · 16.7%
Mg
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-0.0118
eV/atom
Corrected total energy
-13.9776
eV
Raw total energy
-13.9776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
5.8988
Total magnetisation
-0.3661
μB

Additional Information

Prototype ID

AB5_18_spg187

Decomposition

CeMg3 Mg

Computed at

2021-12-03 02:48:35.359105

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: agm003201797).

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 agm003201797
data_agm003201797
_cell_length_a     3.16550
_cell_length_b     3.16550
_cell_length_c     16.27633
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       141.24450
_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 0.66667 0.33333 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.82074 1.00000
  Mg2 Mg 0.66667 0.33333 0.66035 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  Mg4 Mg 0.66667 0.33333 0.33965 1.00000
  Mg5 Mg 0.00000 0.00000 0.17926 1.00000
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