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La3(HoPb)2

Alexandria ALEX

Alex-ID: agm008718992 · Space group: C2/m (#12)

Basic Information

Formula
La3(HoPb)2
Alex-ID
agm008718992
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.42
ų
Cell a
6.6144
Å
Cell b
6.6144
Å
Cell c
8.7583
Å
α angle
72.00
°
β angle
72.00
°
γ angle
41.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(HoPb)2
La
3.00 · 42.9%
Ho
2.00 · 28.6%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0970
eV/atom
Formation energy
-0.3332
eV/atom
Corrected total energy
-33.6885
eV
Raw total energy
-33.6885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
10.5354
Total magnetisation
0.0190
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

La4HoPb3 La3Pb Ho

Computed at

2024-07-10 06:54:30.541666

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: agm008718992).

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 agm008718992
data_agm008718992
_cell_length_a     6.61441
_cell_length_b     6.61441
_cell_length_c     8.75828
_cell_angle_alpha  72.00397
_cell_angle_beta   72.00397
_cell_angle_gamma  41.23527
_cell_volume       238.41563
_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 0.00000 1.00000
  La2 La 0.36917 0.36917 0.78345 1.00000
  La3 La 0.63083 0.63083 0.21655 1.00000
  Ho1 Ho 0.87499 0.87499 0.44423 1.00000
  Ho2 Ho 0.12501 0.12501 0.55577 1.00000
  Pb1 Pb 0.67283 0.67283 0.78508 1.00000
  Pb2 Pb 0.32717 0.32717 0.21492 1.00000
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