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La6Tc2Pb

Alexandria ALEX

Alex-ID: agm005707212 · Space group: Immm (#71)

Basic Information

Formula
La6Tc2Pb
Alex-ID
agm005707212
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
546.56
ų
Cell a
8.9338
Å
Cell b
8.9338
Å
Cell c
8.9338
Å
α angle
105.28
°
β angle
110.70
°
γ angle
112.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Tc2Pb
La
12.00 · 66.7%
Tc
4.00 · 22.2%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-0.1810
eV/atom
Corrected total energy
-111.2681
eV
Raw total energy
-111.2681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
15.1208
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

La4Tc La5TcPb2 Tc

Computed at

2023-07-09 19:41:16.654659

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: agm005707212).

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 agm005707212
data_agm005707212
_cell_length_a     8.93380
_cell_length_b     8.93380
_cell_length_c     8.93380
_cell_angle_alpha  105.28111
_cell_angle_beta   110.69574
_cell_angle_gamma  112.52209
_cell_volume       546.56126
_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 0.47386 0.28548 0.18838 1.00000
  La2 La 0.52614 0.71452 0.81162 1.00000
  La3 La 0.90290 0.71452 0.18838 1.00000
  La4 La 0.09710 0.28548 0.81162 1.00000
  La5 La 0.21196 0.76472 0.97668 1.00000
  La6 La 0.78804 0.23528 0.02332 1.00000
  La7 La 0.78804 0.76472 0.55276 1.00000
  La8 La 0.21196 0.23528 0.44724 1.00000
  La9 La 0.31432 0.98497 0.67065 1.00000
  La10 La 0.68568 0.01503 0.32935 1.00000
  La11 La 0.68568 0.35633 0.67065 1.00000
  La12 La 0.31432 0.64367 0.32935 1.00000
  Tc1 Tc 0.50000 0.38590 0.88590 1.00000
  Tc2 Tc 0.50000 0.61410 0.11410 1.00000
  Tc3 Tc 0.32568 1.00000 0.32568 1.00000
  Tc4 Tc 0.67432 0.00000 0.67432 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
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