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Sc10(TePb)3

Alexandria ALEX

Alex-ID: agm005669539 · Space group: P-62m (#189)

Basic Information

Formula
Sc10(TePb)3
Alex-ID
agm005669539
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
376.77
ų
Cell a
5.9621
Å
Cell b
8.5422
Å
Cell c
8.5422
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc10(TePb)3
Sc
10.00 · 62.5%
Te
3.00 · 18.8%
Pb
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
-0.6570
eV/atom
Corrected total energy
-94.3777
eV
Raw total energy
-94.3777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1378
Total magnetisation
1.5034
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

Sc3Te2 Sc2Te Sc5Pb3

Computed at

2023-06-19 15:05:19.635139

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: agm005669539).

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 agm005669539
data_agm005669539
_cell_length_a     5.96210
_cell_length_b     8.54225
_cell_length_c     8.54225
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       376.76843
_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 0.24741 0.66667 0.33333 1.00000
  Sc2 Sc 0.24741 0.33333 0.66667 1.00000
  Sc3 Sc 0.75259 0.33333 0.66667 1.00000
  Sc4 Sc 0.75259 0.66667 0.33333 1.00000
  Sc5 Sc 0.50000 1.00000 0.75790 1.00000
  Sc6 Sc 0.50000 0.75790 0.00000 1.00000
  Sc7 Sc 0.50000 0.24210 0.24210 1.00000
  Sc8 Sc 0.00000 0.00000 0.24497 1.00000
  Sc9 Sc 0.00000 0.24497 1.00000 1.00000
  Sc10 Sc 0.00000 0.75503 0.75503 1.00000
  Te1 Te 0.00000 1.00000 0.61496 1.00000
  Te2 Te 0.00000 0.61496 0.00000 1.00000
  Te3 Te 0.00000 0.38504 0.38504 1.00000
  Pb1 Pb 0.50000 0.00000 0.38972 1.00000
  Pb2 Pb 0.50000 0.38972 1.00000 1.00000
  Pb3 Pb 0.50000 0.61028 0.61028 1.00000
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