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Tm4TlPb3

Alexandria ALEX

Alex-ID: agm005998064 · Space group: Pmm2 (#25)

Basic Information

Formula
Tm4TlPb3
Alex-ID
agm005998064
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
226.02
ų
Cell a
3.6065
Å
Cell b
5.2001
Å
Cell c
12.0516
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4TlPb3
Pb
3.00 · 37.5%
Tl
1.00 · 12.5%
Tm
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0903
eV/atom
Formation energy
-0.3403
eV/atom
Corrected total energy
-34.0999
eV
Raw total energy
-34.0999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1150_spg47

Decomposition

Tm5Pb4 TmTl3 Tl

Computed at

2023-10-07 13:59:00.737713

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: agm005998064).

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 agm005998064
data_agm005998064
_cell_length_a     3.60653
_cell_length_b     5.20009
_cell_length_c     12.05163
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.01960
_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
  Pb1 Pb 0.00000 0.50000 0.61119 1.00000
  Pb2 Pb 0.00000 0.00000 0.38715 1.00000
  Pb3 Pb 0.50000 0.00000 0.89211 1.00000
  Tl1 Tl 0.50000 0.50000 0.11146 1.00000
  Tm1 Tm 0.50000 0.50000 0.37043 1.00000
  Tm2 Tm 0.00000 0.50000 0.86862 1.00000
  Tm3 Tm 0.00000 0.00000 0.12899 1.00000
  Tm4 Tm 0.50000 0.00000 0.63004 1.00000
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