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Sc2Tl3NiSe6

Alexandria ALEX

Alex-ID: agm004635983 · Space group: C2/m (#12)

Basic Information

Formula
Sc2Tl3NiSe6
Alex-ID
agm004635983
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.46
ų
Cell a
6.7701
Å
Cell b
6.7701
Å
Cell c
7.9169
Å
α angle
98.31
°
β angle
98.31
°
γ angle
119.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Tl3NiSe6
Sc
2.00 · 16.7%
Tl
3.00 · 25.0%
Ni
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0948
eV/atom
Formation energy
-0.8496
eV/atom
Corrected total energy
-56.6849
eV
Raw total energy
-56.6849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
4.8501
Total magnetisation
1.1556
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

ScTlSe2 Tl2Se TlNi2Se3 NiSe2

Computed at

2022-06-29 01:12:37.968747

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: agm004635983).

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 agm004635983
data_agm004635983
_cell_length_a     6.77010
_cell_length_b     6.77010
_cell_length_c     7.91692
_cell_angle_alpha  98.30760
_cell_angle_beta   98.30760
_cell_angle_gamma  119.82071
_cell_volume       301.46024
_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 0.33483 0.66517 0.00000 1.00000
  Sc2 Sc 0.66517 0.33483 0.00000 1.00000
  Tl1 Tl 0.17831 0.82169 0.50000 1.00000
  Tl2 Tl 0.82169 0.17831 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.94069 0.62967 0.81671 1.00000
  Se2 Se 0.74913 0.74913 0.19907 1.00000
  Se3 Se 0.05931 0.37033 0.18329 1.00000
  Se4 Se 0.62967 0.94069 0.81671 1.00000
  Se5 Se 0.25087 0.25087 0.80093 1.00000
  Se6 Se 0.37033 0.05931 0.18329 1.00000
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