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La2TbBi3

Alexandria ALEX

Alex-ID: agm016842166 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
La2TbBi3
Alex-ID
agm016842166
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
846.37
ų
Cell a
6.5634
Å
Cell b
9.2542
Å
Cell c
13.9346
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TbBi3
La
8.00 · 33.3%
Tb
4.00 · 16.7%
Bi
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-0.9842
eV/atom
Corrected total energy
-128.1412
eV
Raw total energy
-128.1412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
3.3097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_31_spg52

Decomposition

TbBi LaBi

Computed at

2025-04-14 02:23:15

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: agm016842166).

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 agm016842166
data_agm016842166
_cell_length_a     6.56343
_cell_length_b     9.25418
_cell_length_c     13.93456
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       846.37448
_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 0.25000 0.37464 0.74633 1.00000
  La2 La 0.25000 0.87464 0.75367 1.00000
  La3 La 0.25000 0.37280 0.41754 1.00000
  La4 La 0.25000 0.87280 0.08246 1.00000
  La5 La 0.75000 0.12720 0.91754 1.00000
  La6 La 0.75000 0.62720 0.58246 1.00000
  La7 La 0.75000 0.12536 0.24633 1.00000
  La8 La 0.75000 0.62536 0.25367 1.00000
  Tb1 Tb 0.25000 0.37610 0.08569 1.00000
  Tb2 Tb 0.25000 0.87610 0.41431 1.00000
  Tb3 Tb 0.75000 0.12390 0.58569 1.00000
  Tb4 Tb 0.75000 0.62390 0.91431 1.00000
  Bi1 Bi 0.25000 0.11700 0.58075 1.00000
  Bi2 Bi 0.25000 0.61700 0.91925 1.00000
  Bi3 Bi 0.25000 0.13252 0.92040 1.00000
  Bi4 Bi 0.25000 0.63252 0.57960 1.00000
  Bi5 Bi 0.25000 0.12473 0.24901 1.00000
  Bi6 Bi 0.25000 0.62473 0.25099 1.00000
  Bi7 Bi 0.75000 0.37527 0.74901 1.00000
  Bi8 Bi 0.75000 0.87527 0.75099 1.00000
  Bi9 Bi 0.75000 0.36748 0.42040 1.00000
  Bi10 Bi 0.75000 0.86748 0.07960 1.00000
  Bi11 Bi 0.75000 0.38300 0.08075 1.00000
  Bi12 Bi 0.75000 0.88300 0.41925 1.00000
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