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Ce2ErBi3

Alexandria ALEX

Alex-ID: agm016973566 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Ce2ErBi3
Alex-ID
agm016973566
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
800.51
ų
Cell a
6.4443
Å
Cell b
9.0941
Å
Cell c
13.6592
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2ErBi3
Ce
8.00 · 33.3%
Er
4.00 · 16.7%
Bi
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.7893
eV/atom
Corrected total energy
-131.2372
eV
Raw total energy
-131.2372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
52.0197
Total magnetisation
7.0304
μB

Additional Information

Prototype ID

AB2C3_774_spg14

Decomposition

CeErBi2 CeBi

Computed at

2025-01-14 11:46:54

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: agm016973566).

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 agm016973566
data_agm016973566
_cell_length_a     6.44433
_cell_length_b     9.09415
_cell_length_c     13.65925
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       800.51004
_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 0.25000 0.37463 0.74632 1.00000
  Ce2 Ce 0.25000 0.87463 0.75368 1.00000
  Ce3 Ce 0.25000 0.37300 0.41760 1.00000
  Ce4 Ce 0.25000 0.87300 0.08240 1.00000
  Ce5 Ce 0.75000 0.12700 0.91760 1.00000
  Ce6 Ce 0.75000 0.62700 0.58240 1.00000
  Ce7 Ce 0.75000 0.12537 0.24632 1.00000
  Ce8 Ce 0.75000 0.62537 0.25368 1.00000
  Er1 Er 0.25000 0.37584 0.08578 1.00000
  Er2 Er 0.25000 0.87584 0.41422 1.00000
  Er3 Er 0.75000 0.12416 0.58578 1.00000
  Er4 Er 0.75000 0.62416 0.91422 1.00000
  Bi1 Bi 0.25000 0.11806 0.58131 1.00000
  Bi2 Bi 0.25000 0.61806 0.91869 1.00000
  Bi3 Bi 0.25000 0.13133 0.91940 1.00000
  Bi4 Bi 0.25000 0.63133 0.58060 1.00000
  Bi5 Bi 0.25000 0.12451 0.24945 1.00000
  Bi6 Bi 0.25000 0.62451 0.25055 1.00000
  Bi7 Bi 0.75000 0.37549 0.74945 1.00000
  Bi8 Bi 0.75000 0.87549 0.75055 1.00000
  Bi9 Bi 0.75000 0.36867 0.41940 1.00000
  Bi10 Bi 0.75000 0.86867 0.08060 1.00000
  Bi11 Bi 0.75000 0.38194 0.08131 1.00000
  Bi12 Bi 0.75000 0.88194 0.41869 1.00000
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