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Tm3Sb2Pb

Alexandria ALEX

Alex-ID: agm003435366 · Space group: C2/c (#15)

Basic Information

Formula
Tm3Sb2Pb
Alex-ID
agm003435366
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
350.90
ų
Cell a
7.3769
Å
Cell b
7.5931
Å
Cell c
7.5931
Å
α angle
118.89
°
β angle
99.80
°
γ angle
99.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Sb2Pb
Tm
6.00 · 50.0%
Sb
4.00 · 33.3%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
-0.7907
eV/atom
Corrected total energy
-60.2237
eV
Raw total energy
-60.2237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_417_spg8

Decomposition

TmSb TmPb

Computed at

2022-02-14 05:18:58.199694

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: agm003435366).

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 agm003435366
data_agm003435366
_cell_length_a     7.37689
_cell_length_b     7.59313
_cell_length_c     7.59313
_cell_angle_alpha  118.89227
_cell_angle_beta   99.79594
_cell_angle_gamma  99.79594
_cell_volume       350.90394
_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 0.99950 0.15397 0.32594 1.00000
  Tm2 Tm 0.49950 0.32594 0.15397 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 0.00050 0.84603 0.67406 1.00000
  Tm5 Tm 0.50000 0.00000 0.50000 1.00000
  Tm6 Tm 0.50050 0.67406 0.84603 1.00000
  Sb1 Sb 0.25000 0.91599 0.08401 1.00000
  Sb2 Sb 0.25000 0.25251 0.74749 1.00000
  Sb3 Sb 0.75000 0.08401 0.91599 1.00000
  Sb4 Sb 0.75000 0.74749 0.25251 1.00000
  Pb1 Pb 0.25000 0.58024 0.41976 1.00000
  Pb2 Pb 0.75000 0.41976 0.58024 1.00000
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