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Cs(TlNi)2

Alexandria ALEX

Alex-ID: agm005406927 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs(TlNi)2
Alex-ID
agm005406927
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
128.58
ų
Cell a
6.4114
Å
Cell b
6.4114
Å
Cell c
6.4114
Å
α angle
135.29
°
β angle
135.29
°
γ angle
65.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(TlNi)2
Cs
1.00 · 20.0%
Tl
2.00 · 40.0%
Ni
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4528
eV/atom
Formation energy
0.3857
eV/atom
Corrected total energy
-15.2282
eV
Raw total energy
-15.2282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9602
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_1985_spg71

Decomposition

CsTl2 Ni

Computed at

2023-03-17 18:29:48.050184

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: agm005406927).

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 agm005406927
data_agm005406927
_cell_length_a     6.41144
_cell_length_b     6.41144
_cell_length_c     6.41144
_cell_angle_alpha  135.28527
_cell_angle_beta   135.28527
_cell_angle_gamma  65.08728
_cell_volume       128.58345
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.75000 0.25000 0.50000 1.00000
  Tl2 Tl 0.25000 0.75000 0.50000 1.00000
  Ni1 Ni 0.61204 0.61204 0.00000 1.00000
  Ni2 Ni 0.38796 0.38796 0.00000 1.00000
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