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CeSnIr

Alexandria ALEX

Alex-ID: agm005673899 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
CeSnIr
Alex-ID
agm005673899
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
405.66
ų
Cell a
4.0059
Å
Cell b
7.6202
Å
Cell c
13.2890
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSnIr
Ce
6.00 · 33.3%
Sn
6.00 · 33.3%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0765
eV/atom
Formation energy
-0.7690
eV/atom
Corrected total energy
-126.6288
eV
Raw total energy
-126.6288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
25.1838
Total magnetisation
2.3872
μB

Additional Information

Prototype ID

ABC_337_spg51

Decomposition

CeSnIr

Computed at

2023-06-18 12:26:31.224915

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: agm005673899).

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 agm005673899
data_agm005673899
_cell_length_a     4.00593
_cell_length_b     7.62019
_cell_length_c     13.28900
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       405.65871
_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 0.22636 0.95465 1.00000
  Ce2 Ce 0.00000 0.77364 0.04535 1.00000
  Ce3 Ce 0.00000 0.22636 0.54535 1.00000
  Ce4 Ce 0.00000 0.77364 0.45465 1.00000
  Ce5 Ce 0.00000 0.14737 0.25000 1.00000
  Ce6 Ce 0.00000 0.85263 0.75000 1.00000
  Sn1 Sn 0.50000 0.43267 0.12319 1.00000
  Sn2 Sn 0.50000 0.56733 0.87681 1.00000
  Sn3 Sn 0.50000 0.43267 0.37681 1.00000
  Sn4 Sn 0.50000 0.56733 0.62319 1.00000
  Sn5 Sn 0.50000 0.80657 0.25000 1.00000
  Sn6 Sn 0.50000 0.19343 0.75000 1.00000
  Ir1 Ir 0.50000 0.06969 0.10019 1.00000
  Ir2 Ir 0.50000 0.93031 0.89981 1.00000
  Ir3 Ir 0.50000 0.06969 0.39981 1.00000
  Ir4 Ir 0.50000 0.93031 0.60019 1.00000
  Ir5 Ir 0.00000 0.55574 0.25000 1.00000
  Ir6 Ir 0.00000 0.44426 0.75000 1.00000
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