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Sm6PC2Se3

Alexandria ALEX

Alex-ID: agm048360900 · Space group: C2/m (#12)

Basic Information

Formula
Sm6PC2Se3
Alex-ID
agm048360900
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.60
ų
Cell a
6.8637
Å
Cell b
6.8637
Å
Cell c
7.1545
Å
α angle
80.76
°
β angle
99.24
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6PC2Se3
Sm
6.00 · 50.0%
P
1.00 · 8.3%
C
2.00 · 16.7%
Se
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-1.3035
eV/atom
Corrected total energy
-78.3128
eV
Raw total energy
-78.3128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Sm6C3Se2 Sm2PSe Sm3CSe2 Sm4C5

Computed at

2025-02-27 03:04:39

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: agm048360900).

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 agm048360900
data_agm048360900
_cell_length_a     6.86365
_cell_length_b     6.86365
_cell_length_c     7.15455
_cell_angle_alpha  80.76108
_cell_angle_beta   99.23892
_cell_angle_gamma  60.05062
_cell_volume       276.60043
_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
  Sm1 Sm 0.42579 0.92895 0.21384 1.00000
  Sm2 Sm 0.28385 0.71615 0.78865 1.00000
  Sm3 Sm 0.57421 0.07105 0.78616 1.00000
  Sm4 Sm 0.07105 0.57421 0.21384 1.00000
  Sm5 Sm 0.71615 0.28385 0.21135 1.00000
  Sm6 Sm 0.92895 0.42579 0.78616 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  C1 C 0.33247 0.33247 0.00000 1.00000
  C2 C 0.66753 0.66753 0.00000 1.00000
  Se1 Se 0.16042 0.16042 0.50000 1.00000
  Se2 Se 0.83958 0.83958 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
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