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Ce2Be2SnIr5

Alexandria ALEX

Alex-ID: agm033483443 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ce2Be2SnIr5
Alex-ID
agm033483443
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
324.42
ų
Cell a
9.5638
Å
Cell b
9.5638
Å
Cell c
3.5469
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Be2SnIr5
Ce
4.00 · 20.0%
Be
4.00 · 20.0%
Sn
2.00 · 10.0%
Ir
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.7032
eV/atom
Corrected total energy
-149.3205
eV
Raw total energy
-149.3205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

CeSnIr BeIr CeIr2

Computed at

2024-12-20 21:13:43

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: agm033483443).

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 agm033483443
data_agm033483443
_cell_length_a     9.56378
_cell_length_b     9.56378
_cell_length_c     3.54693
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       324.42238
_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 0.82283 0.67717 0.00000 1.00000
  Ce2 Ce 0.17717 0.32283 0.00000 1.00000
  Ce3 Ce 0.67717 0.17717 0.00000 1.00000
  Ce4 Ce 0.32283 0.82283 0.00000 1.00000
  Be1 Be 0.38232 0.11768 0.00000 1.00000
  Be2 Be 0.61768 0.88232 0.00000 1.00000
  Be3 Be 0.11768 0.61768 0.00000 1.00000
  Be4 Be 0.88232 0.38232 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.92877 0.21935 0.50000 1.00000
  Ir2 Ir 0.07123 0.78065 0.50000 1.00000
  Ir3 Ir 0.21935 0.07123 0.50000 1.00000
  Ir4 Ir 0.57123 0.71935 0.50000 1.00000
  Ir5 Ir 0.78065 0.92877 0.50000 1.00000
  Ir6 Ir 0.42877 0.28065 0.50000 1.00000
  Ir7 Ir 0.28065 0.57123 0.50000 1.00000
  Ir8 Ir 0.71935 0.42877 0.50000 1.00000
  Ir9 Ir 0.00000 0.50000 0.50000 1.00000
  Ir10 Ir 0.50000 0.00000 0.50000 1.00000
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