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La2TmPb

Alexandria ALEX

Alex-ID: agm005651512 · Space group: Imma (#74)

Basic Information

Formula
La2TmPb
Alex-ID
agm005651512
Elements
3
Sites
8
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
257.22
ų
Cell a
6.8798
Å
Cell b
7.0263
Å
Cell c
7.0263
Å
α angle
72.11
°
β angle
60.69
°
γ angle
60.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TmPb
La
4.00 · 50.0%
Tm
2.00 · 25.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
-0.3245
eV/atom
Corrected total energy
-38.6655
eV
Raw total energy
-38.6655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
10.1292
Total magnetisation
0.0375
μB

Additional Information

Prototype ID

ABC2_1259_spg140

Decomposition

La4TmPb3 La3Pb Tm

Computed at

2023-07-12 04:37:13.740162

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: agm005651512).

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 agm005651512
data_agm005651512
_cell_length_a     6.87976
_cell_length_b     7.02632
_cell_length_c     7.02632
_cell_angle_alpha  72.11478
_cell_angle_beta   60.68763
_cell_angle_gamma  60.68763
_cell_volume       257.22351
_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 0.20077 0.29923 0.79923 1.00000
  La2 La 0.29923 0.70077 0.20077 1.00000
  La3 La 0.79923 0.70077 0.20077 1.00000
  La4 La 0.70077 0.29923 0.79923 1.00000
  Tm1 Tm 0.75000 0.18552 0.31448 1.00000
  Tm2 Tm 0.25000 0.81448 0.68552 1.00000
  Pb1 Pb 0.25000 0.19965 0.30035 1.00000
  Pb2 Pb 0.75000 0.80035 0.69965 1.00000
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