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Tm5Sc2Pb5

Alexandria ALEX

Alex-ID: agm003374464 · Space group: C2/m (#12)

Basic Information

Formula
Tm5Sc2Pb5
Alex-ID
agm003374464
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
339.76
ų
Cell a
4.6962
Å
Cell b
6.7227
Å
Cell c
12.7934
Å
α angle
114.38
°
β angle
90.00
°
γ angle
110.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5Sc2Pb5
Tm
5.00 · 41.7%
Sc
2.00 · 16.7%
Pb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2040
eV/atom
Formation energy
-0.2935
eV/atom
Corrected total energy
-57.0846
eV
Raw total energy
-57.0846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_59_spg12

Decomposition

Tm4Sc2Pb5 Tm5Pb3 Tm3Sc2Pb3

Computed at

2022-02-08 21:46:49.474204

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: agm003374464).

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 agm003374464
data_agm003374464
_cell_length_a     4.69620
_cell_length_b     6.72275
_cell_length_c     12.79338
_cell_angle_alpha  114.38078
_cell_angle_beta   90.00000
_cell_angle_gamma  110.44309
_cell_volume       339.76095
_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 0.00000 0.50000 1.00000
  Tm2 Tm 0.65788 0.31575 0.01242 1.00000
  Tm3 Tm 0.67572 0.35144 0.29471 1.00000
  Tm4 Tm 0.32428 0.64856 0.70529 1.00000
  Tm5 Tm 0.34212 0.68425 0.98758 1.00000
  Sc1 Sc 0.05578 0.11157 0.78885 1.00000
  Sc2 Sc 0.94422 0.88843 0.21115 1.00000
  Pb1 Pb 0.13575 0.27149 0.44403 1.00000
  Pb2 Pb 0.69814 0.39627 0.78174 1.00000
  Pb3 Pb 0.30186 0.60373 0.21826 1.00000
  Pb4 Pb 0.86425 0.72851 0.55597 1.00000
  Pb5 Pb 0.00000 0.00000 0.00000 1.00000
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