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La2ErPb

Alexandria ALEX

Alex-ID: agm005651518 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
La2ErPb
Alex-ID
agm005651518
Elements
3
Sites
8
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
258.16
ų
Cell a
6.8850
Å
Cell b
7.0341
Å
Cell c
7.0341
Å
α angle
72.35
°
β angle
60.70
°
γ angle
60.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2ErPb
La
4.00 · 50.0%
Er
2.00 · 25.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0550
eV/atom
Formation energy
-0.3258
eV/atom
Corrected total energy
-38.8583
eV
Raw total energy
-38.8583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
10.2723
Total magnetisation
0.0227
μB

Additional Information

Prototype ID

ABC2_1259_spg140

Decomposition

La4ErPb3 La3Pb Er

Computed at

2023-07-12 04:39:37.576953

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: agm005651518).

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 agm005651518
data_agm005651518
_cell_length_a     6.88504
_cell_length_b     7.03412
_cell_length_c     7.03412
_cell_angle_alpha  72.35128
_cell_angle_beta   60.69862
_cell_angle_gamma  60.69861
_cell_volume       258.16001
_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 0.20052 0.29948 0.79948 1.00000
  La2 La 0.29948 0.70052 0.20052 1.00000
  La3 La 0.79948 0.70052 0.20052 1.00000
  La4 La 0.70052 0.29948 0.79948 1.00000
  Er1 Er 0.75000 0.18471 0.31529 1.00000
  Er2 Er 0.25000 0.81529 0.68471 1.00000
  Pb1 Pb 0.25000 0.20005 0.29995 1.00000
  Pb2 Pb 0.75000 0.79995 0.70005 1.00000
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