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CeMg

Alexandria ALEX

Alex-ID: agm005227746 · Space group: Amm2 (#38)

Basic Information

Formula
CeMg
Alex-ID
agm005227746
Elements
2
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
315.72
ų
Cell a
5.7703
Å
Cell b
3.2059
Å
Cell c
17.0668
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMg
Mg
6.00 · 50.0%
Ce
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0820
eV/atom
Formation energy
0.0636
eV/atom
Corrected total energy
-44.4076
eV
Raw total energy
-44.4076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
31.2441
Total magnetisation
4.6911
μB

Additional Information

Prototype ID

AB_2977_spg65

Decomposition

CeMg3 Ce

Computed at

2022-12-02 08:12:13

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: agm005227746).

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 agm005227746
data_agm005227746
_cell_length_a     5.77028
_cell_length_b     3.20593
_cell_length_c     17.06683
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       315.72061
_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
  Mg1 Mg 0.00000 0.00000 0.66883 1.00000
  Mg2 Mg 0.50000 0.00000 0.54469 1.00000
  Mg3 Mg 0.50000 0.00000 0.89128 1.00000
  Mg4 Mg 0.00000 0.50000 0.16883 1.00000
  Mg5 Mg 0.50000 0.50000 0.04469 1.00000
  Mg6 Mg 0.50000 0.50000 0.39128 1.00000
  Ce1 Ce 0.00000 0.50000 0.49638 1.00000
  Ce2 Ce 0.00000 0.50000 0.85146 1.00000
  Ce3 Ce 0.50000 0.50000 0.71404 1.00000
  Ce4 Ce 0.00000 0.00000 0.99638 1.00000
  Ce5 Ce 0.00000 0.00000 0.35146 1.00000
  Ce6 Ce 0.50000 0.00000 0.21404 1.00000
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