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Cs2Mg3Sn7

Alexandria ALEX

Alex-ID: agm011812965 · Space group: P2/m (#10)

Basic Information

Formula
Cs2Mg3Sn7
Alex-ID
agm011812965
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
428.53
ų
Cell a
5.0686
Å
Cell b
9.1804
Å
Cell c
10.6558
Å
α angle
59.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Mg3Sn7
Cs
2.00 · 16.7%
Mg
3.00 · 25.0%
Sn
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1911
eV/atom
Formation energy
-0.0226
eV/atom
Corrected total energy
-34.7881
eV
Raw total energy
-34.7881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
3.2679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_203_spg10

Decomposition

Cs4Sn23 Mg2Sn CsSn

Computed at

2024-05-29 19:49:39.396187

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: agm011812965).

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 agm011812965
data_agm011812965
_cell_length_a     5.06858
_cell_length_b     9.18040
_cell_length_c     10.65579
_cell_angle_alpha  59.79813
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       428.52656
_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
  Cs1 Cs 0.50000 0.38608 0.72179 1.00000
  Cs2 Cs 0.50000 0.61392 0.27821 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.00000 0.05737 0.68585 1.00000
  Mg3 Mg 0.00000 0.94263 0.31415 1.00000
  Sn1 Sn 0.50000 0.86916 0.46494 1.00000
  Sn2 Sn 0.50000 0.13084 0.53506 1.00000
  Sn3 Sn 0.00000 0.66894 0.84790 1.00000
  Sn4 Sn 0.00000 0.00000 0.00000 1.00000
  Sn5 Sn 0.00000 0.33106 0.15210 1.00000
  Sn6 Sn 0.50000 0.11594 0.12883 1.00000
  Sn7 Sn 0.50000 0.88406 0.87117 1.00000
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