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La3Tb(PrBi3)2

Alexandria ALEX

Alex-ID: agm033174385 · Space group: C2/m (#12)

Basic Information

Formula
La3Tb(PrBi3)2
Alex-ID
agm033174385
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
426.57
ų
Cell a
10.3934
Å
Cell b
10.3934
Å
Cell c
9.2983
Å
α angle
77.09
°
β angle
77.09
°
γ angle
25.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Tb(PrBi3)2
La
3.00 · 25.0%
Tb
1.00 · 8.3%
Pr
2.00 · 16.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.9913
eV/atom
Corrected total energy
-64.1644
eV
Raw total energy
-64.1644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
1.8644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

TbBi La3PrBi4 LaPr3Bi4

Computed at

2024-11-15 04:35:10.107242

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: agm033174385).

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 agm033174385
data_agm033174385
_cell_length_a     10.39339
_cell_length_b     10.39339
_cell_length_c     9.29825
_cell_angle_alpha  77.09407
_cell_angle_beta   77.09407
_cell_angle_gamma  25.86855
_cell_volume       426.57419
_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 0.50000 0.50000 0.50000 1.00000
  La2 La 0.16768 0.16768 0.16606 1.00000
  La3 La 0.83232 0.83232 0.83394 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.16582 0.16582 0.66752 1.00000
  Pr2 Pr 0.83418 0.83418 0.33248 1.00000
  Bi1 Bi 0.66343 0.66343 0.91709 1.00000
  Bi2 Bi 0.33265 0.33265 0.58219 1.00000
  Bi3 Bi 0.33657 0.33657 0.08291 1.00000
  Bi4 Bi 0.00026 0.00026 0.24199 1.00000
  Bi5 Bi 0.99974 0.99974 0.75801 1.00000
  Bi6 Bi 0.66735 0.66735 0.41781 1.00000
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