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La(TcPb)2

Alexandria ALEX

Alex-ID: agm005408711 · Space group: I4/mmm (#139)

Basic Information

Formula
La(TcPb)2
Alex-ID
agm005408711
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
121.32
ų
Cell a
7.0262
Å
Cell b
7.0262
Å
Cell c
7.0262
Å
α angle
143.62
°
β angle
143.62
°
γ angle
52.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(TcPb)2
La
1.00 · 20.0%
Tc
2.00 · 40.0%
Pb
2.00 · 40.0%

Energy & Stability

Energy above hull
0.6261
eV/atom
Formation energy
0.3137
eV/atom
Corrected total energy
-31.5077
eV
Raw total energy
-31.5077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
4.1372
Total magnetisation
2.7792
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

LaPb2 Tc

Computed at

2023-03-17 21:38:02.959412

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: agm005408711).

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 agm005408711
data_agm005408711
_cell_length_a     7.02619
_cell_length_b     7.02619
_cell_length_c     7.02619
_cell_angle_alpha  143.61976
_cell_angle_beta   143.61976
_cell_angle_gamma  52.39626
_cell_volume       121.31938
_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
  Tc1 Tc 0.25000 0.75000 0.50000 1.00000
  Tc2 Tc 0.75000 0.25000 0.50000 1.00000
  Pb1 Pb 0.61935 0.61935 0.00000 1.00000
  Pb2 Pb 0.38065 0.38065 0.00000 1.00000
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