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Sc4Se3

Alexandria ALEX

Alex-ID: agm005488365 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc4Se3
Alex-ID
agm005488365
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
145.54
ų
Cell a
11.1672
Å
Cell b
11.1672
Å
Cell c
11.1672
Å
α angle
161.14
°
β angle
161.14
°
γ angle
26.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Se3
Sc
4.00 · 57.1%
Se
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2202
eV/atom
Formation energy
-1.1718
eV/atom
Corrected total energy
-44.0009
eV
Raw total energy
-44.0009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
8.1034
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

ScSe Sc

Computed at

2023-03-18 02:10:41.993773

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: agm005488365).

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 agm005488365
data_agm005488365
_cell_length_a     11.16722
_cell_length_b     11.16722
_cell_length_c     11.16722
_cell_angle_alpha  161.13510
_cell_angle_beta   161.13510
_cell_angle_gamma  26.80236
_cell_volume       145.54003
_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 0.83896 0.83896 0.00000 1.00000
  Sc2 Sc 0.16104 0.16104 0.00000 1.00000
  Sc3 Sc 0.56953 0.56953 0.00000 1.00000
  Sc4 Sc 0.43047 0.43047 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.69406 0.69406 0.00000 1.00000
  Se3 Se 0.30594 0.30594 0.00000 1.00000
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