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Th2Tl3NiSe6

Alexandria ALEX

Alex-ID: agm004635993 · Space group: C2/m (#12)

Basic Information

Formula
Th2Tl3NiSe6
Alex-ID
agm004635993
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
352.00
ų
Cell a
7.1695
Å
Cell b
7.1695
Å
Cell c
8.2557
Å
α angle
98.45
°
β angle
98.45
°
γ angle
119.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Tl3NiSe6
Th
2.00 · 16.7%
Tl
3.00 · 25.0%
Ni
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1558
eV/atom
Formation energy
-0.9282
eV/atom
Corrected total energy
-59.8098
eV
Raw total energy
-59.8098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
5.9321
Total magnetisation
0.9914
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

ThTl2Se3 Ni3Se2 ThSe2 Ni

Computed at

2022-06-28 05:57:55.372566

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: agm004635993).

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 agm004635993
data_agm004635993
_cell_length_a     7.16949
_cell_length_b     7.16949
_cell_length_c     8.25566
_cell_angle_alpha  98.45177
_cell_angle_beta   98.45177
_cell_angle_gamma  119.81846
_cell_volume       351.99719
_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
  Th1 Th 0.33393 0.66607 0.00000 1.00000
  Th2 Th 0.66607 0.33393 0.00000 1.00000
  Tl1 Tl 0.17249 0.82751 0.50000 1.00000
  Tl2 Tl 0.82751 0.17249 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 0.93395 0.62035 0.80184 1.00000
  Se2 Se 0.74813 0.74813 0.20572 1.00000
  Se3 Se 0.06605 0.37965 0.19816 1.00000
  Se4 Se 0.62035 0.93395 0.80184 1.00000
  Se5 Se 0.25187 0.25187 0.79428 1.00000
  Se6 Se 0.37965 0.06605 0.19816 1.00000
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