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Ce3Mg2Sn3

Alexandria ALEX

Alex-ID: agm005576804 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ce3Mg2Sn3
Alex-ID
agm005576804
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
448.63
ų
Cell a
6.3417
Å
Cell b
9.0381
Å
Cell c
9.0381
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Mg2Sn3
Ce
6.00 · 37.5%
Mg
4.00 · 25.0%
Sn
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1225
eV/atom
Formation energy
-0.3945
eV/atom
Corrected total energy
-72.3106
eV
Raw total energy
-72.3106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
39.8473
Total magnetisation
4.6609
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

CeMgSn2 CeMgSn Ce5Sn4

Computed at

2023-06-05 23:01:22.361287

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: agm005576804).

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 agm005576804
data_agm005576804
_cell_length_a     6.34175
_cell_length_b     9.03807
_cell_length_c     9.03807
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       448.63316
_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 0.75000 0.25901 0.00000 1.00000
  Ce2 Ce 0.75000 0.74099 0.74099 1.00000
  Ce3 Ce 0.75000 0.00000 0.25901 1.00000
  Ce4 Ce 0.25000 0.74099 1.00000 1.00000
  Ce5 Ce 0.25000 0.25901 0.25901 1.00000
  Ce6 Ce 0.25000 0.00000 0.74099 1.00000
  Mg1 Mg 0.00000 0.33333 0.66667 1.00000
  Mg2 Mg 0.50000 0.66667 0.33333 1.00000
  Mg3 Mg 0.00000 0.66667 0.33333 1.00000
  Mg4 Mg 0.50000 0.33333 0.66667 1.00000
  Sn1 Sn 0.75000 0.60995 1.00000 1.00000
  Sn2 Sn 0.75000 0.39005 0.39005 1.00000
  Sn3 Sn 0.75000 0.00000 0.60995 1.00000
  Sn4 Sn 0.25000 0.39005 0.00000 1.00000
  Sn5 Sn 0.25000 0.60995 0.60995 1.00000
  Sn6 Sn 0.25000 0.00000 0.39005 1.00000
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