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CeMgSe3

Alexandria ALEX

Alex-ID: agm005506842 · Space group: C2/m (#12)

Basic Information

Formula
CeMgSe3
Alex-ID
agm005506842
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.92
ų
Cell a
6.9882
Å
Cell b
6.9882
Å
Cell c
7.2274
Å
α angle
72.34
°
β angle
72.34
°
γ angle
108.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMgSe3
Ce
2.00 · 20.0%
Mg
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2797
eV/atom
Formation energy
-1.2108
eV/atom
Corrected total energy
-48.1087
eV
Raw total energy
-48.1087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
4.1423
Total magnetisation
0.2199
μB

Additional Information

Prototype ID

ABC3_4419_spg12

Decomposition

CeSe2 MgSe

Computed at

2023-03-20 07:35:34.388930

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: agm005506842).

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 agm005506842
data_agm005506842
_cell_length_a     6.98817
_cell_length_b     6.98817
_cell_length_c     7.22744
_cell_angle_alpha  72.33720
_cell_angle_beta   72.33720
_cell_angle_gamma  108.53934
_cell_volume       285.91911
_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 0.79498 0.79498 0.23859 1.00000
  Ce2 Ce 0.20502 0.20502 0.76141 1.00000
  Mg1 Mg 0.67375 0.32625 0.00000 1.00000
  Mg2 Mg 0.32625 0.67375 0.00000 1.00000
  Se1 Se 0.93566 0.23839 0.18401 1.00000
  Se2 Se 0.06434 0.76161 0.81599 1.00000
  Se3 Se 0.76161 0.06434 0.81599 1.00000
  Se4 Se 0.23839 0.93566 0.18401 1.00000
  Se5 Se 0.57717 0.57717 0.70244 1.00000
  Se6 Se 0.42283 0.42283 0.29756 1.00000
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