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Sr6TlNi2

Alexandria ALEX

Alex-ID: agm005803437 · Space group: Immm (#71)

Basic Information

Formula
Sr6TlNi2
Alex-ID
agm005803437
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
637.07
ų
Cell a
9.4023
Å
Cell b
9.4023
Å
Cell c
9.4023
Å
α angle
105.28
°
β angle
112.66
°
γ angle
110.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6TlNi2
Sr
12.00 · 66.7%
Tl
2.00 · 11.1%
Ni
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-0.0912
eV/atom
Corrected total energy
-49.7841
eV
Raw total energy
-49.7841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
19.8155
Total magnetisation
0.0148
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Sr6Ni Sr8Tl3 SrNi

Computed at

2023-07-12 21:57:52.905479

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: agm005803437).

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 agm005803437
data_agm005803437
_cell_length_a     9.40227
_cell_length_b     9.40227
_cell_length_c     9.40227
_cell_angle_alpha  105.27615
_cell_angle_beta   112.65912
_cell_angle_gamma  110.56568
_cell_volume       637.06807
_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
  Sr1 Sr 0.52504 0.81891 0.70612 1.00000
  Sr2 Sr 0.47496 0.18109 0.29388 1.00000
  Sr3 Sr 0.11279 0.81891 0.29388 1.00000
  Sr4 Sr 0.88721 0.18109 0.70612 1.00000
  Sr5 Sr 0.79855 0.02704 0.22850 1.00000
  Sr6 Sr 0.20145 0.97296 0.77150 1.00000
  Sr7 Sr 0.20145 0.42995 0.22850 1.00000
  Sr8 Sr 0.79855 0.57005 0.77150 1.00000
  Sr9 Sr 0.69301 0.32396 0.01697 1.00000
  Sr10 Sr 0.30699 0.67604 0.98303 1.00000
  Sr11 Sr 0.30699 0.32396 0.63095 1.00000
  Sr12 Sr 0.69301 0.67604 0.36905 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.10330 0.60330 1.00000
  Ni2 Ni 0.50000 0.89670 0.39670 1.00000
  Ni3 Ni 0.61077 0.61077 1.00000 1.00000
  Ni4 Ni 0.38923 0.38923 0.00000 1.00000
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