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Ce4Mg7Sn6

Alexandria ALEX

Alex-ID: agm016236705 · Space group: C2/m (#12)

Basic Information

Formula
Ce4Mg7Sn6
Alex-ID
agm016236705
Elements
3
Sites
17
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
454.14
ų
Cell a
9.0069
Å
Cell b
9.0069
Å
Cell c
13.0597
Å
α angle
59.10
°
β angle
120.90
°
γ angle
149.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Mg7Sn6
Ce
4.00 · 23.5%
Mg
7.00 · 41.2%
Sn
6.00 · 35.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4242
eV/atom
Corrected total energy
-66.1260
eV
Raw total energy
-66.1260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
29.4980
Total magnetisation
4.4448
μB

Additional Information

Prototype ID

A4B6C7_2_spg12

Decomposition

Ce4Mg7Sn6

Computed at

2024-12-19 08:32:41

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: agm016236705).

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 agm016236705
data_agm016236705
_cell_length_a     9.00688
_cell_length_b     9.00688
_cell_length_c     13.05968
_cell_angle_alpha  59.09569
_cell_angle_beta   120.90431
_cell_angle_gamma  149.57996
_cell_volume       454.14135
_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 0.73251 0.26749 0.11493 1.00000
  Ce2 Ce 0.26749 0.73251 0.88507 1.00000
  Ce3 Ce 0.62205 0.37795 0.33151 1.00000
  Ce4 Ce 0.37795 0.62205 0.66849 1.00000
  Mg1 Mg 0.95796 0.04204 0.36019 1.00000
  Mg2 Mg 0.04204 0.95796 0.63981 1.00000
  Mg3 Mg 0.93138 0.06862 0.09949 1.00000
  Mg4 Mg 0.06862 0.93138 0.90051 1.00000
  Mg5 Mg 0.30961 0.69039 0.34650 1.00000
  Mg6 Mg 0.69039 0.30961 0.65350 1.00000
  Mg7 Mg 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.88114 0.11886 0.84552 1.00000
  Sn2 Sn 0.11886 0.88114 0.15448 1.00000
  Sn3 Sn 0.84718 0.15282 0.47883 1.00000
  Sn4 Sn 0.15282 0.84718 0.52117 1.00000
  Sn5 Sn 0.38818 0.61182 0.18861 1.00000
  Sn6 Sn 0.61182 0.38818 0.81139 1.00000
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