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Sc8TiSe4

Alexandria ALEX

Alex-ID: agm097897992 · Space group: Pm (#6)

Basic Information

Formula
Sc8TiSe4
Alex-ID
agm097897992
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
283.39
ų
Cell a
3.5616
Å
Cell b
8.7616
Å
Cell c
9.6366
Å
α angle
109.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8TiSe4
Sc
8.00 · 61.5%
Ti
1.00 · 7.7%
Se
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1341
eV/atom
Formation energy
-0.8654
eV/atom
Corrected total energy
-83.7592
eV
Raw total energy
-83.7592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
12.2224
Total magnetisation
-0.0012
μB

Additional Information

Prototype ID

AB4C8_1386_spg8

Decomposition

Sc Ti ScSe

Computed at

2025-06-18 11:53:18

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: agm097897992).

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 agm097897992
data_agm097897992
_cell_length_a     3.56162
_cell_length_b     8.76158
_cell_length_c     9.63659
_cell_angle_alpha  109.54535
_cell_angle_beta   90.00117
_cell_angle_gamma  89.99915
_cell_volume       283.38591
_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 0.42309 0.34121 0.28094 1.00000
  Sc2 Sc 0.92306 0.02597 0.68979 1.00000
  Sc3 Sc 0.92306 0.65628 0.33669 1.00000
  Sc4 Sc 0.92313 0.69265 0.94260 1.00000
  Sc5 Sc 0.92307 0.30505 0.98635 1.00000
  Sc6 Sc 0.42312 0.37043 0.71977 1.00000
  Sc7 Sc 0.42309 0.89680 0.20825 1.00000
  Sc8 Sc 0.42310 0.70736 0.65535 1.00000
  Ti1 Ti 0.42304 0.00735 0.93412 1.00000
  Se1 Se 0.92305 0.09639 0.15028 1.00000
  Se2 Se 0.42303 0.88792 0.47463 1.00000
  Se3 Se 0.42306 0.55409 0.10349 1.00000
  Se4 Se 0.92310 0.45850 0.51776 1.00000
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