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HEAS Data Platform · Materials Science Database

Sc5Tl4Ni

Alexandria ALEX

Alex-ID: agm006116610 · Space group: P4/mmm (#123)

Basic Information

Formula
Sc5Tl4Ni
Alex-ID
agm006116610
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
219.87
ų
Cell a
3.3410
Å
Cell b
3.3410
Å
Cell c
19.6969
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Tl4Ni
Sc
5.00 · 50.0%
Tl
4.00 · 40.0%
Ni
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.3122
eV/atom
Corrected total energy
-50.0287
eV
Raw total energy
-50.0287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
6.7937
Total magnetisation
0.5994
μB

Additional Information

Prototype ID

AB4C5_148_spg123

Decomposition

Sc5(Tl2Ni)2 Sc5Tl4

Computed at

2023-10-18 01:57:35

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: agm006116610).

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 agm006116610
data_agm006116610
_cell_length_a     3.34104
_cell_length_b     3.34104
_cell_length_c     19.69686
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.86672
_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 0.50000 0.07590 1.00000
  Sc2 Sc 0.50000 0.50000 0.28772 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  Sc4 Sc 0.50000 0.50000 0.71228 1.00000
  Sc5 Sc 0.50000 0.50000 0.92410 1.00000
  Tl1 Tl 0.00000 0.00000 0.18294 1.00000
  Tl2 Tl 0.00000 0.00000 0.39401 1.00000
  Tl3 Tl 0.00000 0.00000 0.60599 1.00000
  Tl4 Tl 0.00000 0.00000 0.81706 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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