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CeYMg17

Alexandria ALEX

Alex-ID: agm005754660 · Space group: R3m (#160)

Basic Information

Formula
CeYMg17
Alex-ID
agm005754660
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
460.42
ų
Cell a
7.7883
Å
Cell b
7.7883
Å
Cell c
7.7883
Å
α angle
82.21
°
β angle
82.21
°
γ angle
82.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeYMg17
Ce
1.00 · 5.3%
Y
1.00 · 5.3%
Mg
17.00 · 89.5%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-0.0162
eV/atom
Corrected total energy
-39.8133
eV
Raw total energy
-39.8133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0590
Total magnetisation
1.1848
μB

Additional Information

Prototype ID

ABC17_0_spg160

Decomposition

YMg7 Mg CeMg3

Computed at

2023-07-11 16:58:56.522889

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: agm005754660).

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 agm005754660
data_agm005754660
_cell_length_a     7.78834
_cell_length_b     7.78834
_cell_length_c     7.78834
_cell_angle_alpha  82.20631
_cell_angle_beta   82.20631
_cell_angle_gamma  82.20631
_cell_volume       460.42065
_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 0.66868 0.66868 0.66868 1.00000
  Y1 Y 0.32934 0.32934 0.32934 1.00000
  Mg1 Mg 0.30286 0.00146 0.69551 1.00000
  Mg2 Mg 0.69551 0.30286 0.00146 1.00000
  Mg3 Mg 0.00146 0.69551 0.30286 1.00000
  Mg4 Mg 0.30286 0.69551 0.00146 1.00000
  Mg5 Mg 0.00146 0.30286 0.69551 1.00000
  Mg6 Mg 0.69551 0.00146 0.30286 1.00000
  Mg7 Mg 0.35044 0.84414 0.35044 1.00000
  Mg8 Mg 0.35044 0.35044 0.84414 1.00000
  Mg9 Mg 0.84414 0.35044 0.35044 1.00000
  Mg10 Mg 0.64711 0.16459 0.64711 1.00000
  Mg11 Mg 0.64711 0.64711 0.16459 1.00000
  Mg12 Mg 0.16459 0.64711 0.64711 1.00000
  Mg13 Mg 0.99695 0.50240 0.99695 1.00000
  Mg14 Mg 0.99695 0.99695 0.50240 1.00000
  Mg15 Mg 0.50240 0.99695 0.99695 1.00000
  Mg16 Mg 0.90197 0.90197 0.90197 1.00000
  Mg17 Mg 0.10023 0.10023 0.10023 1.00000
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