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La2Ce3PrBi6

Alexandria ALEX

Alex-ID: agm034981008 · Space group: C2/m (#12)

Basic Information

Formula
La2Ce3PrBi6
Alex-ID
agm034981008
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
425.11
ų
Cell a
10.3866
Å
Cell b
10.3866
Å
Cell c
9.2922
Å
α angle
77.03
°
β angle
102.97
°
γ angle
154.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ce3PrBi6
La
2.00 · 16.7%
Ce
3.00 · 25.0%
Pr
1.00 · 8.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-0.9095
eV/atom
Corrected total energy
-66.6406
eV
Raw total energy
-66.6406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
19.6508
Total magnetisation
2.5393
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ce2PrBi3 La2CeBi3

Computed at

2025-01-02 15:28:39

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: agm034981008).

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 agm034981008
data_agm034981008
_cell_length_a     10.38664
_cell_length_b     10.38664
_cell_length_c     9.29216
_cell_angle_alpha  77.02816
_cell_angle_beta   102.97184
_cell_angle_gamma  154.16477
_cell_volume       425.11368
_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 0.16613 0.83387 0.33266 1.00000
  La2 La 0.83387 0.16613 0.66734 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.16680 0.83320 0.83371 1.00000
  Ce3 Ce 0.83320 0.16680 0.16629 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.66752 0.33248 0.07923 1.00000
  Bi2 Bi 0.33467 0.66533 0.41280 1.00000
  Bi3 Bi 0.33248 0.66752 0.92077 1.00000
  Bi4 Bi 0.00175 0.99825 0.74798 1.00000
  Bi5 Bi 0.99825 0.00175 0.25202 1.00000
  Bi6 Bi 0.66533 0.33467 0.58720 1.00000
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