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Sc6AsP3Se2

Alexandria ALEX

Alex-ID: agm032226366 · Space group: C2/m (#12)

Basic Information

Formula
Sc6AsP3Se2
Alex-ID
agm032226366
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.65
ų
Cell a
8.5395
Å
Cell b
8.5395
Å
Cell c
7.6615
Å
α angle
76.62
°
β angle
76.62
°
γ angle
25.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6AsP3Se2
Sc
6.00 · 50.0%
As
1.00 · 8.3%
P
3.00 · 25.0%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-1.5792
eV/atom
Corrected total energy
-84.7994
eV
Raw total energy
-84.7994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0300
eV
DOS at Fermi level
3.4392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Sc6As5Se Sc4P3Se Sc2PSe

Computed at

2024-11-08 16:31:27.336147

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: agm032226366).

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 agm032226366
data_agm032226366
_cell_length_a     8.53953
_cell_length_b     8.53953
_cell_length_c     7.66147
_cell_angle_alpha  76.62228
_cell_angle_beta   76.62228
_cell_angle_gamma  25.73341
_cell_volume       235.64937
_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 0.33145 0.33145 0.07078 1.00000
  Sc2 Sc 0.66130 0.66130 0.40311 1.00000
  Sc3 Sc 0.66855 0.66855 0.92922 1.00000
  Sc4 Sc 0.99603 0.99603 0.74670 1.00000
  Sc5 Sc 0.00397 0.00397 0.25330 1.00000
  Sc6 Sc 0.33870 0.33870 0.59689 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.50000 1.00000
  P2 P 0.83243 0.83243 0.83384 1.00000
  P3 P 0.16757 0.16757 0.16616 1.00000
  Se1 Se 0.83235 0.83235 0.33596 1.00000
  Se2 Se 0.16765 0.16765 0.66404 1.00000
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