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Sc3MnPb3Se8

Alexandria ALEX

Alex-ID: agm004690106 · Space group: R-3m (#166)

Basic Information

Formula
Sc3MnPb3Se8
Alex-ID
agm004690106
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
393.44
ų
Cell a
7.8750
Å
Cell b
7.8737
Å
Cell c
8.6217
Å
α angle
117.15
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3MnPb3Se8
Sc
3.00 · 20.0%
Mn
1.00 · 6.7%
Pb
3.00 · 20.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1190
eV/atom
Formation energy
-0.9902
eV/atom
Corrected total energy
-82.0663
eV
Raw total energy
-82.0663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.5364
Total magnetisation
4.8430
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Sc2MnSe4 Sc2Se3 Mn PbSe

Computed at

2023-02-12 20:18:18.014842

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: agm004690106).

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 agm004690106
data_agm004690106
_cell_length_a     7.87499
_cell_length_b     7.87366
_cell_length_c     8.62170
_cell_angle_alpha  117.15225
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00558
_cell_volume       393.44210
_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 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.50000 0.00000 1.00000
  Pb3 Pb 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.26583 0.53166 0.29709 1.00000
  Se2 Se 0.73417 0.46834 0.70291 1.00000
  Se3 Se 0.76420 0.52840 0.29141 1.00000
  Se4 Se 0.23580 0.47160 0.70859 1.00000
  Se5 Se 0.76432 0.02724 0.29137 1.00000
  Se6 Se 0.23568 0.97276 0.70863 1.00000
  Se7 Se 0.26292 0.02724 0.29137 1.00000
  Se8 Se 0.73708 0.97276 0.70863 1.00000
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