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La3Nd(ErBi2)4

Alexandria ALEX

Alex-ID: agm044684813 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La3Nd(ErBi2)4
Alex-ID
agm044684813
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
538.44
ų
Cell a
9.1165
Å
Cell b
9.1165
Å
Cell c
9.1165
Å
α angle
60.22
°
β angle
60.22
°
γ angle
60.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Nd(ErBi2)4
La
3.00 · 18.8%
Nd
1.00 · 6.3%
Er
4.00 · 25.0%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.9165
eV/atom
Corrected total energy
-83.5173
eV
Raw total energy
-83.5173
eV

Electronic Structure

Indirect band gap
0.0326
eV
Direct band gap
0.0326
eV
DOS at Fermi level
2.8634
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

LaNd3Bi4 LaBi ErBi

Computed at

2025-03-01 06:53:20

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: agm044684813).

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 agm044684813
data_agm044684813
_cell_length_a     9.11654
_cell_length_b     9.11654
_cell_length_c     9.11654
_cell_angle_alpha  60.22066
_cell_angle_beta   60.22066
_cell_angle_gamma  60.22066
_cell_volume       538.44222
_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 0.50000 0.50000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.50000 0.00000 0.00000 1.00000
  Er4 Er 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.74642 0.24362 0.74642 1.00000
  Bi2 Bi 0.24362 0.74642 0.74642 1.00000
  Bi3 Bi 0.75503 0.75503 0.75503 1.00000
  Bi4 Bi 0.74642 0.74642 0.24362 1.00000
  Bi5 Bi 0.25358 0.25358 0.75638 1.00000
  Bi6 Bi 0.24497 0.24497 0.24497 1.00000
  Bi7 Bi 0.75638 0.25358 0.25358 1.00000
  Bi8 Bi 0.25358 0.75638 0.25358 1.00000
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