Navigation

HEAS Data Platform · Materials Science Database

La2Tm3Pb4

Alexandria ALEX

Alex-ID: agm005685207 · Space group: P2_1/c (#14)

Basic Information

Formula
La2Tm3Pb4
Alex-ID
agm005685207
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
549.37
ų
Cell a
8.2576
Å
Cell b
8.4651
Å
Cell c
8.4374
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tm3Pb4
La
4.00 · 22.2%
Tm
6.00 · 33.3%
Pb
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5986
eV/atom
Corrected total energy
-86.9808
eV
Raw total energy
-86.9808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

La2Tm3Pb4

Computed at

2023-06-27 07:41:01.479350

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: agm005685207).

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 agm005685207
data_agm005685207
_cell_length_a     8.25755
_cell_length_b     8.46508
_cell_length_c     8.43743
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.33377
_cell_volume       549.36962
_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 0.55743 0.19207 0.32142 1.00000
  La2 La 0.94257 0.80793 0.82142 1.00000
  La3 La 0.44257 0.80793 0.67858 1.00000
  La4 La 0.05743 0.19207 0.17858 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 0.74088 0.24682 0.84325 1.00000
  Tm4 Tm 0.75912 0.75318 0.34325 1.00000
  Tm5 Tm 0.25912 0.75318 0.15675 1.00000
  Tm6 Tm 0.24088 0.24682 0.65675 1.00000
  Pb1 Pb 0.83714 0.08784 0.54481 1.00000
  Pb2 Pb 0.66286 0.91216 0.04481 1.00000
  Pb3 Pb 0.16286 0.91216 0.45519 1.00000
  Pb4 Pb 0.33714 0.08784 0.95519 1.00000
  Pb5 Pb 0.85926 0.49620 0.14052 1.00000
  Pb6 Pb 0.64074 0.50380 0.64052 1.00000
  Pb7 Pb 0.14074 0.50380 0.85948 1.00000
  Pb8 Pb 0.35926 0.49620 0.35948 1.00000
Get direct link