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La4YEr3Bi8

Alexandria ALEX

Alex-ID: agm047932976 · Space group: R-3m (#166)

Basic Information

Formula
La4YEr3Bi8
Alex-ID
agm047932976
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
544.07
ų
Cell a
9.1424
Å
Cell b
9.1424
Å
Cell c
9.1444
Å
α angle
60.30
°
β angle
119.70
°
γ angle
119.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4YEr3Bi8
La
4.00 · 25.0%
Y
1.00 · 6.3%
Er
3.00 · 18.8%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.9418
eV/atom
Corrected total energy
-85.9778
eV
Raw total energy
-85.9778
eV

Electronic Structure

Indirect band gap
0.0331
eV
Direct band gap
0.0331
eV
DOS at Fermi level
3.1592
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C4D8_97_spg12

Decomposition

YEr3Bi4 LaBi

Computed at

2025-01-17 09:02:34

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: agm047932976).

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 agm047932976
data_agm047932976
_cell_length_a     9.14236
_cell_length_b     9.14236
_cell_length_c     9.14440
_cell_angle_alpha  60.29938
_cell_angle_beta   119.70062
_cell_angle_gamma  119.71035
_cell_volume       544.07367
_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 0.00000 0.00000 0.50000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  La4 La 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.25412 0.24408 0.24604 1.00000
  Bi2 Bi 0.75592 0.74588 0.24604 1.00000
  Bi3 Bi 0.24497 0.75503 0.25489 1.00000
  Bi4 Bi 0.25411 0.74589 0.74422 1.00000
  Bi5 Bi 0.74589 0.25411 0.25578 1.00000
  Bi6 Bi 0.75503 0.24497 0.74511 1.00000
  Bi7 Bi 0.24408 0.25412 0.75396 1.00000
  Bi8 Bi 0.74588 0.75592 0.75396 1.00000
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