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HEAS Data Platform · Materials Science Database

Tm5Sc2Pb5

Alexandria ALEX

Alex-ID: agm005661256 · Space group: C2/m (#12)

Basic Information

Formula
Tm5Sc2Pb5
Alex-ID
agm005661256
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.24
ų
Cell a
4.8046
Å
Cell b
8.8382
Å
Cell c
8.6105
Å
α angle
72.17
°
β angle
73.80
°
γ angle
74.23
°

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
0.1517
eV/atom
Formation energy
-0.3458
eV/atom
Corrected total energy
-57.7116
eV
Raw total energy
-57.7116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Tm4Sc2Pb5 Tm5Pb3 Tm3Sc2Pb3

Computed at

2023-06-19 07:10:11.494327

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: agm005661256).

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 agm005661256
data_agm005661256
_cell_length_a     4.80464
_cell_length_b     8.83825
_cell_length_c     8.61051
_cell_angle_alpha  72.17373
_cell_angle_beta   73.79956
_cell_angle_gamma  74.22804
_cell_volume       327.24279
_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 0.50000 1.00000
  Tm2 Tm 0.42016 0.24695 0.91272 1.00000
  Tm3 Tm 0.31073 0.04440 0.33415 1.00000
  Tm4 Tm 0.68927 0.95560 0.66585 1.00000
  Tm5 Tm 0.57984 0.75305 0.08728 1.00000
  Sc1 Sc 0.84510 0.51706 0.79275 1.00000
  Sc2 Sc 0.15490 0.48294 0.20725 1.00000
  Pb1 Pb 0.92644 0.75958 0.38754 1.00000
  Pb2 Pb 0.24124 0.69528 0.82224 1.00000
  Pb3 Pb 0.75876 0.30472 0.17776 1.00000
  Pb4 Pb 0.07356 0.24042 0.61246 1.00000
  Pb5 Pb 0.00000 0.00000 0.00000 1.00000
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