Navigation

HEAS Data Platform · Materials Science Database

CeMg2

Alexandria ALEX

Alex-ID: agm005481189 · Space group: C2/c (#15)

Basic Information

Formula
CeMg2
Alex-ID
agm005481189
Elements
2
Sites
6
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
152.50
ų
Cell a
5.6796
Å
Cell b
5.6796
Å
Cell c
5.4556
Å
α angle
76.31
°
β angle
76.31
°
γ angle
64.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMg2
Ce
2.00 · 33.3%
Mg
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0684
eV/atom
Formation energy
0.0439
eV/atom
Corrected total energy
-17.9828
eV
Raw total energy
-17.9828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
12.8541
Total magnetisation
2.2358
μB

Additional Information

Prototype ID

AB2_836_spg2

Decomposition

CeMg3 Ce

Computed at

2023-03-21 11:16:15.594843

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: agm005481189).

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 agm005481189
data_agm005481189
_cell_length_a     5.67956
_cell_length_b     5.67956
_cell_length_c     5.45560
_cell_angle_alpha  76.30513
_cell_angle_beta   76.30513
_cell_angle_gamma  64.50975
_cell_volume       152.50122
_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 0.88547 0.11453 0.75000 1.00000
  Ce2 Ce 0.11453 0.88547 0.25000 1.00000
  Mg1 Mg 0.77658 0.54878 0.20739 1.00000
  Mg2 Mg 0.45122 0.22342 0.29261 1.00000
  Mg3 Mg 0.54878 0.77658 0.70739 1.00000
  Mg4 Mg 0.22342 0.45122 0.79261 1.00000
Get direct link