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Sc2Ti2Pb5

Alexandria ALEX

Alex-ID: agm009587207 · Space group: C2/m (#12)

Basic Information

Formula
Sc2Ti2Pb5
Alex-ID
agm009587207
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
237.15
ų
Cell a
7.6041
Å
Cell b
7.6041
Å
Cell c
10.1246
Å
α angle
74.29
°
β angle
74.29
°
γ angle
24.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Ti2Pb5
Sc
2.00 · 22.2%
Ti
2.00 · 22.2%
Pb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2167
eV/atom
Formation energy
0.0100
eV/atom
Corrected total energy
-46.9046
eV
Raw total energy
-46.9046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0265
eV
DOS at Fermi level
5.6901
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

A2B2C5_1345_spg2

Decomposition

Sc(TiPb)6 Pb ScPb

Computed at

2024-04-01 07:08:18

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: agm009587207).

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 agm009587207
data_agm009587207
_cell_length_a     7.60410
_cell_length_b     7.60410
_cell_length_c     10.12465
_cell_angle_alpha  74.28922
_cell_angle_beta   74.28922
_cell_angle_gamma  24.93742
_cell_volume       237.15223
_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
  Sc1 Sc 0.84898 0.84898 0.59448 1.00000
  Sc2 Sc 0.15102 0.15102 0.40552 1.00000
  Ti1 Ti 0.51330 0.51330 0.62816 1.00000
  Ti2 Ti 0.48670 0.48670 0.37184 1.00000
  Pb1 Pb 0.65941 0.65941 0.12176 1.00000
  Pb2 Pb 0.34059 0.34059 0.87824 1.00000
  Pb3 Pb 0.83893 0.83893 0.29414 1.00000
  Pb4 Pb 0.16107 0.16107 0.70586 1.00000
  Pb5 Pb 0.00000 0.00000 0.00000 1.00000
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