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Tm7Pb5

Alexandria ALEX

Alex-ID: agm003293333 · Space group: C2/m (#12)

Basic Information

Formula
Tm7Pb5
Alex-ID
agm003293333
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
350.55
ų
Cell a
4.8814
Å
Cell b
6.9915
Å
Cell c
11.8075
Å
α angle
110.39
°
β angle
90.00
°
γ angle
110.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm7Pb5
Tm
7.00 · 58.3%
Pb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1745
eV/atom
Formation energy
-0.3160
eV/atom
Corrected total energy
-53.6339
eV
Raw total energy
-53.6339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0423
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A5B7_99_spg12

Decomposition

Tm5Pb4 Tm5Pb3

Computed at

2022-01-17 05:51:09.281506

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: agm003293333).

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 agm003293333
data_agm003293333
_cell_length_a     4.88138
_cell_length_b     6.99146
_cell_length_c     11.80749
_cell_angle_alpha  110.38923
_cell_angle_beta   90.00000
_cell_angle_gamma  110.43202
_cell_volume       350.54618
_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 0.34962 0.69924 0.70010 1.00000
  Tm2 Tm 0.65038 0.30076 0.29990 1.00000
  Tm3 Tm 0.91946 0.83892 0.23929 1.00000
  Tm4 Tm 0.08054 0.16108 0.76071 1.00000
  Tm5 Tm 0.65212 0.30424 0.00763 1.00000
  Tm6 Tm 0.50000 0.00000 0.50000 1.00000
  Tm7 Tm 0.34788 0.69576 0.99237 1.00000
  Pb1 Pb 0.13408 0.26815 0.47136 1.00000
  Pb2 Pb 0.86592 0.73185 0.52864 1.00000
  Pb3 Pb 0.26531 0.53062 0.21387 1.00000
  Pb4 Pb 0.73469 0.46938 0.78613 1.00000
  Pb5 Pb 0.00000 0.00000 0.00000 1.00000
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