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ScTi2Pb

Alexandria ALEX

Alex-ID: agm005779796 · Space group: Cmcm (#63)

Basic Information

Formula
ScTi2Pb
Alex-ID
agm005779796
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
169.30
ų
Cell a
4.1259
Å
Cell b
4.1280
Å
Cell c
10.1525
Å
α angle
101.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTi2Pb
Sc
2.00 · 25.0%
Ti
4.00 · 50.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2447
eV/atom
Corrected total energy
-53.6169
eV
Raw total energy
-53.6169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
4.1135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8013_spg11

Decomposition

ScTi2Pb

Computed at

2023-07-13 11:39:50.014684

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: agm005779796).

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 agm005779796
data_agm005779796
_cell_length_a     4.12586
_cell_length_b     4.12802
_cell_length_c     10.15247
_cell_angle_alpha  101.73775
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.29746
_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 0.25000 0.31221 0.62519 1.00000
  Sc2 Sc 0.75000 0.68779 0.37481 1.00000
  Ti1 Ti 0.75000 0.45076 0.90171 1.00000
  Ti2 Ti 0.25000 0.54924 0.09829 1.00000
  Ti3 Ti 0.25000 0.95194 0.90405 1.00000
  Ti4 Ti 0.75000 0.04806 0.09595 1.00000
  Pb1 Pb 0.75000 0.83942 0.67940 1.00000
  Pb2 Pb 0.25000 0.16058 0.32060 1.00000
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