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Pr6SiTe3Pb2

Alexandria ALEX

Alex-ID: agm004598992 · Space group: C2/m (#12)

Basic Information

Formula
Pr6SiTe3Pb2
Alex-ID
agm004598992
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
396.27
ų
Cell a
4.5034
Å
Cell b
9.1402
Å
Cell c
10.1590
Å
α angle
103.29
°
β angle
102.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6SiTe3Pb2
Pr
6.00 · 50.0%
Si
1.00 · 8.3%
Te
3.00 · 25.0%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-1.0526
eV/atom
Corrected total energy
-63.5994
eV
Raw total energy
-63.5994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
3.3098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pr2TePb Pr4Pb3 Pr3SiTe2 Pr3Pb4

Computed at

2022-06-29 19:07:46.925309

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: agm004598992).

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 agm004598992
data_agm004598992
_cell_length_a     4.50337
_cell_length_b     9.14020
_cell_length_c     10.15898
_cell_angle_alpha  103.29001
_cell_angle_beta   102.80565
_cell_angle_gamma  90.00000
_cell_volume       396.26789
_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
  Pr1 Pr 0.34228 0.91969 0.68455 1.00000
  Pr2 Pr 0.66665 0.58101 0.33330 1.00000
  Pr3 Pr 0.65772 0.08031 0.31545 1.00000
  Pr4 Pr 0.00006 0.22849 0.00012 1.00000
  Pr5 Pr 0.99994 0.77151 0.99988 1.00000
  Pr6 Pr 0.33335 0.41899 0.66670 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.83142 0.16533 0.66284 1.00000
  Te3 Te 0.16858 0.83467 0.33716 1.00000
  Pb1 Pb 0.83370 0.66751 0.66739 1.00000
  Pb2 Pb 0.16630 0.33249 0.33261 1.00000
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