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Sc5Tl2ZnNi2

Alexandria ALEX

Alex-ID: agm005140201 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sc5Tl2ZnNi2
Alex-ID
agm005140201
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
404.94
ų
Cell a
3.2944
Å
Cell b
11.0868
Å
Cell c
11.0868
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Tl2ZnNi2
Sc
10.00 · 50.0%
Tl
4.00 · 20.0%
Zn
2.00 · 10.0%
Ni
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0787
eV/atom
Formation energy
-0.3218
eV/atom
Corrected total energy
-104.9084
eV
Raw total energy
-104.9084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.4798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Sc2ZnNi2 Sc5Tl3Zn Sc5(Tl2Ni)2 ScNi

Computed at

2022-07-15 04:31:26.901331

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: agm005140201).

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 agm005140201
data_agm005140201
_cell_length_a     3.29440
_cell_length_b     11.08682
_cell_length_c     11.08682
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       404.94010
_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
  Sc1 Sc 0.50000 0.20314 0.07031 1.00000
  Sc2 Sc 0.50000 0.79686 0.92969 1.00000
  Sc3 Sc 0.50000 0.07031 0.79686 1.00000
  Sc4 Sc 0.50000 0.70314 0.42969 1.00000
  Sc5 Sc 0.50000 0.92969 0.20314 1.00000
  Sc6 Sc 0.50000 0.29686 0.57031 1.00000
  Sc7 Sc 0.50000 0.57031 0.70314 1.00000
  Sc8 Sc 0.50000 0.42969 0.29686 1.00000
  Sc9 Sc 0.50000 0.50000 0.00000 1.00000
  Sc10 Sc 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.67424 0.17424 1.00000
  Tl2 Tl 0.00000 0.32576 0.82576 1.00000
  Tl3 Tl 0.00000 0.17424 0.32576 1.00000
  Tl4 Tl 0.00000 0.82576 0.67424 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.12885 0.62885 1.00000
  Ni2 Ni 0.00000 0.87115 0.37115 1.00000
  Ni3 Ni 0.00000 0.62885 0.87115 1.00000
  Ni4 Ni 0.00000 0.37115 0.12885 1.00000
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