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Sc3TiPb2C

Alexandria ALEX

Alex-ID: agm050827009 · Space group: Immm (#71)

Basic Information

Formula
Sc3TiPb2C
Alex-ID
agm050827009
Elements
4
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
146.06
ų
Cell a
8.1782
Å
Cell b
8.1782
Å
Cell c
8.1782
Å
α angle
149.49
°
β angle
148.16
°
γ angle
44.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3TiPb2C
Sc
3.00 · 42.9%
Ti
1.00 · 14.3%
Pb
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-0.5612
eV/atom
Corrected total energy
-47.4588
eV
Raw total energy
-47.4588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
3.7049
Total magnetisation
0.5938
μB

Additional Information

Prototype ID

ABC2D3_2_spg71

Decomposition

Sc4Pb2C Sc5Pb3 Sc6Pb5 Ti6C5

Computed at

2025-04-17 16:41:59

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: agm050827009).

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 agm050827009
data_agm050827009
_cell_length_a     8.17824
_cell_length_b     8.17824
_cell_length_c     8.17824
_cell_angle_alpha  149.48887
_cell_angle_beta   148.16138
_cell_angle_gamma  44.67813
_cell_volume       146.05580
_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 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.65148 0.15148 0.50000 1.00000
  Sc3 Sc 0.34852 0.84852 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.14487 0.64487 0.50000 1.00000
  Pb2 Pb 0.85513 0.35513 0.50000 1.00000
  C1 C 0.50000 0.00000 0.50000 1.00000
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