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CeSn2Ir3

Alexandria ALEX

Alex-ID: agm017011141 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CeSn2Ir3
Alex-ID
agm017011141
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
229.85
ų
Cell a
4.5940
Å
Cell b
4.5940
Å
Cell c
12.5755
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSn2Ir3
Ce
2.00 · 16.7%
Sn
4.00 · 33.3%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-0.4960
eV/atom
Corrected total energy
-86.9965
eV
Raw total energy
-86.9965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4598_spg15

Decomposition

Sn2Ir CeIr2

Computed at

2025-04-14 08:22:32

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: agm017011141).

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 agm017011141
data_agm017011141
_cell_length_a     4.59402
_cell_length_b     4.59402
_cell_length_c     12.57550
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       229.84847
_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
  Sn1 Sn 0.66667 0.33333 0.41114 1.00000
  Sn2 Sn 0.33333 0.66667 0.58886 1.00000
  Sn3 Sn 0.33333 0.66667 0.91114 1.00000
  Sn4 Sn 0.66667 0.33333 0.08886 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  Ir3 Ir 0.66667 0.33333 0.62992 1.00000
  Ir4 Ir 0.33333 0.66667 0.12992 1.00000
  Ir5 Ir 0.66667 0.33333 0.87008 1.00000
  Ir6 Ir 0.33333 0.66667 0.37008 1.00000
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