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La5Tm2Pb5

Alexandria ALEX

Alex-ID: agm003374797 · Space group: C2/m (#12)

Basic Information

Formula
La5Tm2Pb5
Alex-ID
agm003374797
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
425.83
ų
Cell a
4.6113
Å
Cell b
8.0065
Å
Cell c
13.1073
Å
α angle
112.20
°
β angle
90.00
°
γ angle
106.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Tm2Pb5
La
5.00 · 41.7%
Tm
2.00 · 16.7%
Pb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1725
eV/atom
Formation energy
-0.4269
eV/atom
Corrected total energy
-57.2441
eV
Raw total energy
-57.2441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
6.5565
Total magnetisation
1.1337
μB

Additional Information

Prototype ID

A2B5C5_20_spg12

Decomposition

La2Tm3Pb4 La4Pb3 Tm5Pb3

Computed at

2022-02-08 19:54:43.247240

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: agm003374797).

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 agm003374797
data_agm003374797
_cell_length_a     4.61130
_cell_length_b     8.00652
_cell_length_c     13.10727
_cell_angle_alpha  112.20076
_cell_angle_beta   90.00000
_cell_angle_gamma  106.73653
_cell_volume       425.82735
_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 0.50000 0.00000 0.50000 1.00000
  La2 La 0.66415 0.32830 0.03410 1.00000
  La3 La 0.71536 0.43072 0.33370 1.00000
  La4 La 0.28464 0.56928 0.66630 1.00000
  La5 La 0.33585 0.67170 0.96590 1.00000
  Tm1 Tm 0.05310 0.10619 0.79069 1.00000
  Tm2 Tm 0.94690 0.89381 0.20931 1.00000
  Pb1 Pb 0.11548 0.23095 0.42722 1.00000
  Pb2 Pb 0.68577 0.37153 0.78163 1.00000
  Pb3 Pb 0.31423 0.62847 0.21837 1.00000
  Pb4 Pb 0.88452 0.76905 0.57278 1.00000
  Pb5 Pb 0.00000 0.00000 0.00000 1.00000
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