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Th3NiSe2

Alexandria ALEX

Alex-ID: agm005756622 · Space group: C2/m (#12)

Basic Information

Formula
Th3NiSe2
Alex-ID
agm005756622
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.85
ų
Cell a
7.2429
Å
Cell b
7.3556
Å
Cell c
7.2126
Å
α angle
80.50
°
β angle
59.86
°
γ angle
70.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3NiSe2
Th
6.00 · 50.0%
Ni
2.00 · 16.7%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-1.1619
eV/atom
Corrected total energy
-84.0071
eV
Raw total energy
-84.0071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0269
eV
DOS at Fermi level
10.7704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Th4NiSe3 ThNi

Computed at

2023-08-23 13:52:56.575687

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: agm005756622).

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 agm005756622
data_agm005756622
_cell_length_a     7.24287
_cell_length_b     7.35556
_cell_length_c     7.21262
_cell_angle_alpha  80.50191
_cell_angle_beta   59.86120
_cell_angle_gamma  70.81308
_cell_volume       313.84870
_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 0.57118 0.22931 0.35358 1.00000
  Th2 Th 0.72086 0.77772 0.00000 1.00000
  Th3 Th 0.42882 0.77069 0.64642 1.00000
  Th4 Th 0.07524 0.77068 0.35358 1.00000
  Th5 Th 0.92476 0.22932 0.64642 1.00000
  Th6 Th 0.27914 0.22228 1.00000 1.00000
  Ni1 Ni 0.33262 1.00000 0.33475 1.00000
  Ni2 Ni 0.66738 0.00000 0.66525 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.00000 1.00000
  Se3 Se 0.84346 0.50000 0.31307 1.00000
  Se4 Se 0.15654 0.50000 0.68693 1.00000
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