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La3(CoPb)2

Alexandria ALEX

Alex-ID: agm009067033 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La3(CoPb)2
Alex-ID
agm009067033
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
184.41
ų
Cell a
4.0886
Å
Cell b
3.8850
Å
Cell c
11.7694
Å
α angle
80.54
°
β angle
89.94
°
γ angle
89.94
°

Composition

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

Energy & Stability

Energy above hull
0.0736
eV/atom
Formation energy
-0.3629
eV/atom
Corrected total energy
-38.9870
eV
Raw total energy
-38.9870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
6.7093
Total magnetisation
1.3575
μB

Additional Information

Prototype ID

A2B2C3_1631_spg71

Decomposition

La4Pb3 La3CoPb Co

Computed at

2024-05-02 15:52:36.226229

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: agm009067033).

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 agm009067033
data_agm009067033
_cell_length_a     4.08861
_cell_length_b     3.88505
_cell_length_c     11.76939
_cell_angle_alpha  80.53810
_cell_angle_beta   89.94494
_cell_angle_gamma  89.93901
_cell_volume       184.40676
_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 0.00036 0.17902 0.64271 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  La3 La 0.99964 0.82098 0.35729 1.00000
  Co1 Co 0.49967 0.27710 0.44536 1.00000
  Co2 Co 0.50033 0.72290 0.55464 1.00000
  Pb1 Pb 0.49941 0.40839 0.18225 1.00000
  Pb2 Pb 0.50059 0.59161 0.81775 1.00000
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