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La3GePb

Alexandria ALEX

Alex-ID: agm005809232 · Space group: Fmmm (#69)

Basic Information

Formula
La3GePb
Alex-ID
agm005809232
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
309.13
ų
Cell a
6.2176
Å
Cell b
6.2176
Å
Cell c
9.0944
Å
α angle
104.85
°
β angle
104.85
°
γ angle
104.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3GePb
La
6.00 · 60.0%
Ge
2.00 · 20.0%
Pb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0914
eV/atom
Formation energy
-0.5992
eV/atom
Corrected total energy
-52.2085
eV
Raw total energy
-52.2085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.9539
Total magnetisation
1.4051
μB

Additional Information

Prototype ID

ABC3_7305_spg69

Decomposition

La5Ge2Pb La4Pb3 La4Ge3

Computed at

2023-07-04 00:49:02.335966

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: agm005809232).

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 agm005809232
data_agm005809232
_cell_length_a     6.21760
_cell_length_b     6.21760
_cell_length_c     9.09444
_cell_angle_alpha  104.85466
_cell_angle_beta   104.85466
_cell_angle_gamma  104.48340
_cell_volume       309.13419
_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 0.19411 0.69411 0.88850 1.00000
  La2 La 0.80589 0.30589 0.11150 1.00000
  La3 La 0.19823 0.09181 0.29053 1.00000
  La4 La 0.40819 0.30177 0.70947 1.00000
  La5 La 0.80177 0.90819 0.70947 1.00000
  La6 La 0.59181 0.69823 0.29053 1.00000
  Ge1 Ge 0.75000 0.75000 1.00000 1.00000
  Ge2 Ge 0.25000 0.25000 0.00000 1.00000
  Pb1 Pb 0.79670 0.29670 0.49989 1.00000
  Pb2 Pb 0.20330 0.70330 0.50011 1.00000
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