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Sc4TeCSe2

Alexandria ALEX

Alex-ID: agm090527063 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Sc4TeCSe2
Alex-ID
agm090527063
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
156.69
ų
Cell a
6.6667
Å
Cell b
6.6667
Å
Cell c
3.7087
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4TeCSe2
Sc
4.00 · 50.0%
Te
1.00 · 12.5%
C
1.00 · 12.5%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.2979
eV/atom
Corrected total energy
-55.0558
eV
Raw total energy
-55.0558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
2.9037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_222_spg10

Decomposition

Sc2CSe Sc2TeSe

Computed at

2025-03-14 11:11:08

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: agm090527063).

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 agm090527063
data_agm090527063
_cell_length_a     6.66668
_cell_length_b     6.66668
_cell_length_c     3.70873
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.08297
_cell_volume       156.69186
_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 0.19530 0.19530 0.50000 1.00000
  Sc2 Sc 0.80470 0.80470 0.50000 1.00000
  Sc3 Sc 0.21365 0.78635 0.00000 1.00000
  Sc4 Sc 0.78635 0.21365 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
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