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Cs2TaNiSe4

Alexandria ALEX

Alex-ID: agm020022808 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Cs2TaNiSe4
Alex-ID
agm020022808
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
564.63
ų
Cell a
15.0722
Å
Cell b
13.4385
Å
Cell c
7.9632
Å
α angle
85.49
°
β angle
62.73
°
γ angle
31.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TaNiSe4
Cs
4.00 · 25.0%
Ta
2.00 · 12.5%
Ni
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-0.9506
eV/atom
Corrected total energy
-81.8333
eV
Raw total energy
-81.8333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
13.0980
Total magnetisation
2.0175
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

Ta2NiSe5 TaNi2Se3 Cs3TaSe4 Ni3Se2

Computed at

2024-09-30 16:43:28.764325

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: agm020022808).

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 agm020022808
data_agm020022808
_cell_length_a     15.07222
_cell_length_b     13.43852
_cell_length_c     7.96321
_cell_angle_alpha  85.48867
_cell_angle_beta   62.72856
_cell_angle_gamma  31.78277
_cell_volume       564.63381
_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
  Cs1 Cs 0.17718 0.17718 0.82282 1.00000
  Cs2 Cs 0.82282 0.82282 0.17718 1.00000
  Cs3 Cs 0.07282 0.07282 0.42718 1.00000
  Cs4 Cs 0.42718 0.42718 0.07282 1.00000
  Ta1 Ta 0.25000 0.25000 0.25000 1.00000
  Ta2 Ta 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.75000 0.75000 0.75000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.78697 0.10837 0.39756 1.00000
  Se2 Se 0.70710 0.39756 0.10837 1.00000
  Se3 Se 0.39756 0.70710 0.78697 1.00000
  Se4 Se 0.10837 0.78697 0.70710 1.00000
  Se5 Se 0.46303 0.14163 0.85244 1.00000
  Se6 Se 0.54290 0.85244 0.14163 1.00000
  Se7 Se 0.85244 0.54290 0.46303 1.00000
  Se8 Se 0.14163 0.46303 0.54290 1.00000
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