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La2Ce3ErBi6

Alexandria ALEX

Alex-ID: agm034676566 · Space group: C2/m (#12)

Basic Information

Formula
La2Ce3ErBi6
Alex-ID
agm034676566
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
416.89
ų
Cell a
10.3178
Å
Cell b
10.3178
Å
Cell c
9.2307
Å
α angle
76.98
°
β angle
103.02
°
γ angle
154.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ce3ErBi6
La
2.00 · 16.7%
Ce
3.00 · 25.0%
Er
1.00 · 8.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-0.8771
eV/atom
Corrected total energy
-66.0298
eV
Raw total energy
-66.0298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
19.7408
Total magnetisation
2.5636
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

La2CeBi3 CeErBi2 CeBi

Computed at

2025-02-07 09:26:32

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: agm034676566).

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 agm034676566
data_agm034676566
_cell_length_a     10.31782
_cell_length_b     10.31782
_cell_length_c     9.23068
_cell_angle_alpha  76.98365
_cell_angle_beta   103.01635
_cell_angle_gamma  154.14838
_cell_volume       416.88934
_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
  La1 La 0.83493 0.16507 0.16823 1.00000
  La2 La 0.16507 0.83493 0.83177 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.83174 0.16826 0.66548 1.00000
  Ce3 Ce 0.16826 0.83174 0.33452 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.33617 0.66383 0.42275 1.00000
  Bi2 Bi 0.66567 0.33433 0.08735 1.00000
  Bi3 Bi 0.66383 0.33617 0.57725 1.00000
  Bi4 Bi 0.99724 0.00276 0.74227 1.00000
  Bi5 Bi 0.00276 0.99724 0.25773 1.00000
  Bi6 Bi 0.33433 0.66567 0.91265 1.00000
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