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La2AgBi3

Alexandria ALEX

Alex-ID: agm005454340 · Space group: P4/mmm (#123)

Basic Information

Formula
La2AgBi3
Alex-ID
agm005454340
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
1,572.24
ų
Cell a
9.5012
Å
Cell b
9.5012
Å
Cell c
17.4166
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2AgBi3
La
2.00 · 33.3%
Ag
1.00 · 16.7%
Bi
3.00 · 50.0%

Energy & Stability

Energy above hull
1.8319
eV/atom
Formation energy
1.0824
eV/atom
Corrected total energy
-17.8548
eV
Raw total energy
-17.8548
eV

Electronic Structure

Indirect band gap
0.0389
eV
Direct band gap
0.0392
eV
DOS at Fermi level
13.8506
Total magnetisation
1.8853
μB

Additional Information

Prototype ID

AB2C3_724_spg123

Decomposition

LaAgBi2 LaBi

Computed at

2023-03-24 05:03:07.694854

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: agm005454340).

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 agm005454340
data_agm005454340
_cell_length_a     9.50118
_cell_length_b     9.50118
_cell_length_c     17.41658
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1572.23765
_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 0.17500 1.00000
  La2 La 0.50000 0.50000 0.82500 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.50000 0.50000 0.65536 1.00000
  Bi2 Bi 0.50000 0.50000 0.34464 1.00000
  Bi3 Bi 0.50000 0.50000 0.00000 1.00000
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