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CeMg3Sn2

Alexandria ALEX

Alex-ID: agm012477985 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CeMg3Sn2
Alex-ID
agm012477985
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
298.14
ų
Cell a
4.9086
Å
Cell b
4.9086
Å
Cell c
14.2879
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMg3Sn2
Ce
2.00 · 16.7%
Mg
6.00 · 50.0%
Sn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
-0.3210
eV/atom
Corrected total energy
-41.2988
eV
Raw total energy
-41.2988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
18.7984
Total magnetisation
1.7527
μB

Additional Information

Prototype ID

AB2C3_6491_spg12

Decomposition

CeMg3Sn2

Computed at

2025-04-14 03:19:04

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: agm012477985).

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 agm012477985
data_agm012477985
_cell_length_a     4.90864
_cell_length_b     4.90864
_cell_length_c     14.28787
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       298.14040
_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 0.00000 0.00000 0.25000 1.00000
  Ce2 Ce 0.00000 0.00000 0.75000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.66667 0.33333 0.59508 1.00000
  Mg4 Mg 0.33333 0.66667 0.09508 1.00000
  Mg5 Mg 0.66667 0.33333 0.90492 1.00000
  Mg6 Mg 0.33333 0.66667 0.40492 1.00000
  Sn1 Sn 0.66667 0.33333 0.37588 1.00000
  Sn2 Sn 0.33333 0.66667 0.62412 1.00000
  Sn3 Sn 0.33333 0.66667 0.87588 1.00000
  Sn4 Sn 0.66667 0.33333 0.12412 1.00000
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