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Ce(InSn)3

Alexandria ALEX

Alex-ID: agm005991265 · Space group: Cmmm (#65)

Basic Information

Formula
Ce(InSn)3
Alex-ID
agm005991265
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
395.88
ų
Cell a
6.5582
Å
Cell b
6.5582
Å
Cell c
9.2071
Å
α angle
90.05
°
β angle
90.05
°
γ angle
88.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(InSn)3
Ce
2.00 · 14.3%
In
6.00 · 42.9%
Sn
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1361
eV/atom
Formation energy
-0.1722
eV/atom
Corrected total energy
-54.9136
eV
Raw total energy
-54.9136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
15.6119
Total magnetisation
1.8053
μB

Additional Information

Prototype ID

AB3C3_428_spg65

Decomposition

CeSn3 In

Computed at

2023-08-06 03:52:21.334951

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: agm005991265).

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 agm005991265
data_agm005991265
_cell_length_a     6.55817
_cell_length_b     6.55817
_cell_length_c     9.20706
_cell_angle_alpha  90.04953
_cell_angle_beta   90.04953
_cell_angle_gamma  88.64261
_cell_volume       395.87986
_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 0.24900 0.24900 0.99993 1.00000
  Ce2 Ce 0.75100 0.75100 0.00007 1.00000
  In1 In 0.49966 0.49966 0.73080 1.00000
  In2 In 0.24574 0.75426 0.50000 1.00000
  In3 In 0.75426 0.24574 0.50000 1.00000
  In4 In 0.25267 0.74733 1.00000 1.00000
  In5 In 0.74733 0.25267 0.00000 1.00000
  In6 In 0.50034 0.50034 0.26920 1.00000
  Sn1 Sn 0.99963 0.99963 0.73900 1.00000
  Sn2 Sn 0.50014 0.00020 0.26592 1.00000
  Sn3 Sn 0.00020 0.50014 0.26592 1.00000
  Sn4 Sn 0.49986 0.99980 0.73408 1.00000
  Sn5 Sn 0.99980 0.49986 0.73408 1.00000
  Sn6 Sn 0.00037 0.00037 0.26100 1.00000
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