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Tm2Tl3Pb

Alexandria ALEX

Alex-ID: agm005875985 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Tl3Pb
Alex-ID
agm005875985
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
339.55
ų
Cell a
4.6653
Å
Cell b
10.8624
Å
Cell c
7.4290
Å
α angle
98.75
°
β angle
107.98
°
γ angle
102.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Tl3Pb
Tm
4.00 · 33.3%
Tl
6.00 · 50.0%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1113
eV/atom
Formation energy
-0.1602
eV/atom
Corrected total energy
-41.4230
eV
Raw total energy
-41.4230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
7.9547
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_860_spg12

Decomposition

Tm5Pb4 TmTl3 Tl

Computed at

2023-08-25 07:40:19.293463

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: agm005875985).

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 agm005875985
data_agm005875985
_cell_length_a     4.66533
_cell_length_b     10.86237
_cell_length_c     7.42903
_cell_angle_alpha  98.75323
_cell_angle_beta   107.97555
_cell_angle_gamma  102.60909
_cell_volume       339.54871
_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
  Tm1 Tm 0.33674 0.84898 0.82641 1.00000
  Tm2 Tm 0.66326 0.15102 0.17359 1.00000
  Tm3 Tm 0.36456 0.13841 0.58636 1.00000
  Tm4 Tm 0.63544 0.86159 0.41364 1.00000
  Tl1 Tl 0.32697 0.61163 0.03960 1.00000
  Tl2 Tl 0.66248 0.62563 0.70182 1.00000
  Tl3 Tl 0.00405 0.62691 0.38067 1.00000
  Tl4 Tl 0.99595 0.37309 0.61933 1.00000
  Tl5 Tl 0.33752 0.37437 0.29818 1.00000
  Tl6 Tl 0.67303 0.38837 0.96040 1.00000
  Pb1 Pb 0.04974 0.92947 0.17059 1.00000
  Pb2 Pb 0.95026 0.07053 0.82941 1.00000
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