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Ce4BiIr

Alexandria ALEX

Alex-ID: agm003736633 · Space group: C2/c (#15)

Basic Information

Formula
Ce4BiIr
Alex-ID
agm003736633
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
320.21
ų
Cell a
5.8737
Å
Cell b
8.1191
Å
Cell c
8.2694
Å
α angle
111.22
°
β angle
100.18
°
γ angle
111.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4BiIr
Ce
8.00 · 66.7%
Bi
2.00 · 16.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0893
eV/atom
Formation energy
-0.4767
eV/atom
Corrected total energy
-78.6753
eV
Raw total energy
-78.6753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
30.5438
Total magnetisation
2.7590
μB

Additional Information

Prototype ID

ABC4_1422_spg15

Decomposition

Ce7Ir3 Ce5Bi2Ir Ce

Computed at

2022-04-18 09:47:03.581113

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: agm003736633).

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 agm003736633
data_agm003736633
_cell_length_a     5.87371
_cell_length_b     8.11907
_cell_length_c     8.26941
_cell_angle_alpha  111.21558
_cell_angle_beta   100.18282
_cell_angle_gamma  111.30424
_cell_volume       320.21019
_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 0.05772 0.21065 0.84222 1.00000
  Ce2 Ce 0.81113 0.72916 0.62029 1.00000
  Ce3 Ce 0.28450 0.63157 0.84222 1.00000
  Ce4 Ce 0.30916 0.89112 0.62029 1.00000
  Ce5 Ce 0.69084 0.10888 0.37971 1.00000
  Ce6 Ce 0.71550 0.36843 0.15778 1.00000
  Ce7 Ce 0.18887 0.27084 0.37971 1.00000
  Ce8 Ce 0.94228 0.78935 0.15778 1.00000
  Bi1 Bi 0.37211 0.62211 0.24422 1.00000
  Bi2 Bi 0.62789 0.37789 0.75578 1.00000
  Ir1 Ir 0.26330 0.01330 0.02661 1.00000
  Ir2 Ir 0.73670 0.98670 0.97339 1.00000
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