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ScTlPb

Alexandria ALEX

Alex-ID: agm002017574 · Space group: Amm2 (#38)

Basic Information

Formula
ScTlPb
Alex-ID
agm002017574
Elements
3
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
155.19
ų
Cell a
4.4528
Å
Cell b
4.4257
Å
Cell c
8.1911
Å
α angle
90.00
°
β angle
105.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTlPb
Sc
2.00 · 33.3%
Tl
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1137
eV/atom
Formation energy
-0.1593
eV/atom
Corrected total energy
-25.7678
eV
Raw total energy
-25.7678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0565
eV
DOS at Fermi level
5.0153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

Tl ScPb

Computed at

2021-11-13 05:16:52.817932

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: agm002017574).

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 agm002017574
data_agm002017574
_cell_length_a     4.45284
_cell_length_b     4.42571
_cell_length_c     8.19115
_cell_angle_alpha  90.00000
_cell_angle_beta   105.97640
_cell_angle_gamma  90.00000
_cell_volume       155.18788
_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 0.41738 0.00000 0.17869 1.00000
  Sc2 Sc 0.59337 0.50000 0.52799 1.00000
  Tl1 Tl 0.75630 0.00000 0.85363 1.00000
  Tl2 Tl 0.07887 0.00000 0.49941 1.00000
  Pb1 Pb 0.25124 0.50000 0.84484 1.00000
  Pb2 Pb 0.93498 0.50000 0.21379 1.00000
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