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Tm2PtPb

Alexandria ALEX

Alex-ID: agm067959622 · Space group: C2/m (#12)

Basic Information

Formula
Tm2PtPb
Alex-ID
agm067959622
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.12
ų
Cell a
7.2439
Å
Cell b
7.2439
Å
Cell c
7.9130
Å
α angle
89.60
°
β angle
90.40
°
γ angle
150.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2PtPb
Tm
4.00 · 50.0%
Pt
2.00 · 25.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-0.8810
eV/atom
Corrected total energy
-44.5266
eV
Raw total energy
-44.5266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0929
eV
DOS at Fermi level
4.4839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_381_spg2

Decomposition

TmPt TmPb

Computed at

2025-02-03 08:41:06

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: agm067959622).

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 agm067959622
data_agm067959622
_cell_length_a     7.24393
_cell_length_b     7.24393
_cell_length_c     7.91303
_cell_angle_alpha  89.60407
_cell_angle_beta   90.39593
_cell_angle_gamma  150.87178
_cell_volume       202.11556
_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 0.23401 0.76599 0.68850 1.00000
  Tm2 Tm 0.76599 0.23401 0.31150 1.00000
  Tm3 Tm 0.02670 0.97330 0.28664 1.00000
  Tm4 Tm 0.97330 0.02670 0.71336 1.00000
  Pt1 Pt 0.60543 0.39457 0.53696 1.00000
  Pt2 Pt 0.39457 0.60543 0.46304 1.00000
  Pb1 Pb 0.62211 0.37789 0.97897 1.00000
  Pb2 Pb 0.37789 0.62211 0.02103 1.00000
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