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Sc4AsPSe2

Alexandria ALEX

Alex-ID: agm048366805 · Space group: Imma (#74)

Basic Information

Formula
Sc4AsPSe2
Alex-ID
agm048366805
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
322.75
ų
Cell a
7.7000
Å
Cell b
7.7000
Å
Cell c
7.7000
Å
α angle
120.27
°
β angle
119.76
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4AsPSe2
Sc
8.00 · 50.0%
As
2.00 · 12.5%
P
2.00 · 12.5%
Se
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-1.5850
eV/atom
Corrected total energy
-110.0937
eV
Raw total energy
-110.0937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
7.3218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Sc2AsSe Sc2PSe

Computed at

2024-12-04 08:51:32

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: agm048366805).

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 agm048366805
data_agm048366805
_cell_length_a     7.69999
_cell_length_b     7.69999
_cell_length_c     7.69999
_cell_angle_alpha  120.26761
_cell_angle_beta   119.75512
_cell_angle_gamma  89.98089
_cell_volume       322.75302
_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 0.24072 0.23290 0.49218 1.00000
  Sc2 Sc 0.24072 0.74854 0.00782 1.00000
  Sc3 Sc 0.75928 0.25146 0.99218 1.00000
  Sc4 Sc 0.75928 0.76710 0.50782 1.00000
  Sc5 Sc 0.23620 0.75377 0.48243 1.00000
  Sc6 Sc 0.77134 0.75377 0.01757 1.00000
  Sc7 Sc 0.22866 0.24623 0.98243 1.00000
  Sc8 Sc 0.76380 0.24623 0.51757 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  P1 P 0.00000 0.50000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.50000 0.00000 1.00000
  Se3 Se 0.50000 0.00000 0.00000 1.00000
  Se4 Se 0.50000 0.50000 0.50000 1.00000
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