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Cs2TlNiOF5

Alexandria ALEX

Alex-ID: agm002304331 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
Cs2TlNiOF5
Alex-ID
agm002304331
Elements
5
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
181.05
ų
Cell a
6.3807
Å
Cell b
6.3808
Å
Cell c
6.3808
Å
α angle
88.41
°
β angle
120.92
°
γ angle
120.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TlNiOF5
Cs
2.00 · 20.0%
Ni
1.00 · 10.0%
Tl
1.00 · 10.0%
O
1.00 · 10.0%
F
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1209
eV/atom
Formation energy
-2.2288
eV/atom
Corrected total energy
-44.2121
eV
Raw total energy
-41.3458
eV

Electronic Structure

Indirect band gap
1.2381
eV
Direct band gap
1.2381
eV
DOS at Fermi level
-0.0011
Total magnetisation
2.0460
μB

Additional Information

Prototype ID

ABCD2E5_0_spg107

Decomposition

CsNiF3 Cs3TlF6 Tl2O3

Computed at

2019-01-09 22:02:06

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: agm002304331).

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 agm002304331
data_agm002304331
_cell_length_a     6.38066
_cell_length_b     6.38076
_cell_length_c     6.38076
_cell_angle_alpha  88.40953
_cell_angle_beta   120.92394
_cell_angle_gamma  120.92396
_cell_volume       181.04907
_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 0.50000 0.74891 0.24895 1.00000
  Cs2 Cs 0.50000 0.24895 0.74891 1.00000
  Ni1 Ni 1.00000 0.96085 0.96084 1.00000
  Tl1 Tl 0.99999 0.52286 0.52285 1.00000
  O1 O 0.00018 0.74064 0.74065 1.00000
  F1 F 0.45036 0.22071 0.22071 1.00000
  F2 F 0.99999 0.77029 0.22066 1.00000
  F3 F 0.99999 0.22066 0.77029 1.00000
  F4 F 0.54960 0.77024 0.77024 1.00000
  F5 F 0.99990 0.29590 0.29590 1.00000
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