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Tm2Cu3Pb

Alexandria ALEX

Alex-ID: agm019945908 · Space group: Pmm2 (#25)

Basic Information

Formula
Tm2Cu3Pb
Alex-ID
agm019945908
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
120.63
ų
Cell a
3.4784
Å
Cell b
4.3516
Å
Cell c
7.9695
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Cu3Pb
Tm
2.00 · 33.3%
Cu
3.00 · 50.0%
Pb
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
-0.2503
eV/atom
Corrected total energy
-26.6329
eV
Raw total energy
-26.6329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2023_spg38

Decomposition

Tm2Cu2Pb Tm2Cu7 TmCuPb

Computed at

2025-04-13 20:12:06

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: agm019945908).

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 agm019945908
data_agm019945908
_cell_length_a     3.47837
_cell_length_b     4.35158
_cell_length_c     7.96949
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       120.62951
_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 0.50000 0.50000 0.97318 1.00000
  Tm2 Tm 0.50000 0.00000 0.54452 1.00000
  Cu1 Cu 0.00000 0.00000 0.83384 1.00000
  Cu2 Cu 0.00000 0.00000 0.13896 1.00000
  Cu3 Cu 0.00000 0.50000 0.67854 1.00000
  Pb1 Pb 0.00000 0.50000 0.33097 1.00000
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