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HEAS Data Platform · Materials Science Database

Sc2TlCo

Alexandria ALEX

Alex-ID: agm002885705 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Sc2TlCo
Alex-ID
agm002885705
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
165.97
ų
Cell a
7.4947
Å
Cell b
7.4947
Å
Cell c
6.0676
Å
α angle
51.86
°
β angle
51.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2TlCo
Sc
4.00 · 50.0%
Tl
2.00 · 25.0%
Co
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3989
eV/atom
Formation energy
0.0794
eV/atom
Corrected total energy
-43.6711
eV
Raw total energy
-43.6711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
10.3206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Sc2TlCo

Computed at

2016-01-04 00:18:19

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: agm002885705).

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 agm002885705
data_agm002885705
_cell_length_a     7.49468
_cell_length_b     7.49468
_cell_length_c     6.06763
_cell_angle_alpha  51.85923
_cell_angle_beta   51.85923
_cell_angle_gamma  90.00000
_cell_volume       165.97330
_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 0.56110 0.12500 0.25000 1.00000
  Sc2 Sc 0.18890 0.62500 0.25000 1.00000
  Sc3 Sc 0.37500 0.43890 0.75000 1.00000
  Sc4 Sc 0.87500 0.81110 0.75000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.25000 0.75000 0.50000 1.00000
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