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Ce2Zr2Bi5

Alexandria ALEX

Alex-ID: agm009091677 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ce2Zr2Bi5
Alex-ID
agm009091677
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.88
ų
Cell a
4.3579
Å
Cell b
8.0857
Å
Cell c
9.1702
Å
α angle
113.20
°
β angle
90.03
°
γ angle
105.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Zr2Bi5
Ce
2.00 · 22.2%
Zr
2.00 · 22.2%
Bi
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1791
eV/atom
Formation energy
-0.4038
eV/atom
Corrected total energy
-52.0028
eV
Raw total energy
-52.0028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
14.9230
Total magnetisation
1.6015
μB

Additional Information

Prototype ID

A2B2C5_487_spg12

Decomposition

ZrBi2 Ce3ZrBi5 ZrBi

Computed at

2024-03-21 23:07:46.609355

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: agm009091677).

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 agm009091677
data_agm009091677
_cell_length_a     4.35793
_cell_length_b     8.08571
_cell_length_c     9.17022
_cell_angle_alpha  113.20433
_cell_angle_beta   90.03115
_cell_angle_gamma  105.65632
_cell_volume       283.87898
_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 0.58473 0.16946 0.82464 1.00000
  Ce2 Ce 0.41527 0.83054 0.17536 1.00000
  Zr1 Zr 0.82046 0.64046 0.70009 1.00000
  Zr2 Zr 0.17954 0.35954 0.29991 1.00000
  Bi1 Bi 0.61552 0.23137 0.46696 1.00000
  Bi2 Bi 0.38448 0.76863 0.53304 1.00000
  Bi3 Bi 0.76452 0.52975 0.17637 1.00000
  Bi4 Bi 0.23548 0.47025 0.82363 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
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