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Ce8Mg6N

Alexandria ALEX

Alex-ID: agm072885873 · Space group: R-3 (#148)

Basic Information

Formula
Ce8Mg6N
Alex-ID
agm072885873
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
370.23
ų
Cell a
7.4607
Å
Cell b
7.4607
Å
Cell c
7.4607
Å
α angle
73.06
°
β angle
73.06
°
γ angle
73.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8Mg6N
Ce
8.00 · 53.3%
Mg
6.00 · 40.0%
N
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0805
eV/atom
Formation energy
-0.1590
eV/atom
Corrected total energy
-67.3760
eV
Raw total energy
-67.3760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.9285
Total magnetisation
3.8521
μB

Additional Information

Prototype ID

AB6C8_344_spg148

Decomposition

CeMg3 Ce CeN

Computed at

2024-10-06 23:25:34.954428

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: agm072885873).

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 agm072885873
data_agm072885873
_cell_length_a     7.46073
_cell_length_b     7.46073
_cell_length_c     7.46073
_cell_angle_alpha  73.06003
_cell_angle_beta   73.06003
_cell_angle_gamma  73.06003
_cell_volume       370.22752
_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 0.76177 0.76177 0.76177 1.00000
  Ce2 Ce 0.23823 0.23823 0.23823 1.00000
  Ce3 Ce 0.09290 0.66826 0.96858 1.00000
  Ce4 Ce 0.66826 0.96858 0.09290 1.00000
  Ce5 Ce 0.96858 0.09290 0.66826 1.00000
  Ce6 Ce 0.90710 0.33174 0.03142 1.00000
  Ce7 Ce 0.33174 0.03142 0.90710 1.00000
  Ce8 Ce 0.03142 0.90710 0.33174 1.00000
  Mg1 Mg 0.80993 0.53625 0.40997 1.00000
  Mg2 Mg 0.53625 0.40997 0.80993 1.00000
  Mg3 Mg 0.40997 0.80993 0.53625 1.00000
  Mg4 Mg 0.19007 0.46375 0.59003 1.00000
  Mg5 Mg 0.46375 0.59003 0.19007 1.00000
  Mg6 Mg 0.59003 0.19007 0.46375 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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