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ScTlCu

Alexandria ALEX

Alex-ID: agm005674294 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
ScTlCu
Alex-ID
agm005674294
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
352.88
ų
Cell a
3.5082
Å
Cell b
7.6110
Å
Cell c
13.2159
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTlCu
Sc
6.00 · 33.3%
Tl
6.00 · 33.3%
Cu
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-0.1791
eV/atom
Corrected total energy
-80.3707
eV
Raw total energy
-80.3707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0296
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9681_spg51

Decomposition

Sc2TlCu2 Tl

Computed at

2023-06-18 10:03:23.783641

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: agm005674294).

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 agm005674294
data_agm005674294
_cell_length_a     3.50825
_cell_length_b     7.61102
_cell_length_c     13.21589
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       352.88191
_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 0.00000 0.21226 0.94697 1.00000
  Sc2 Sc 0.00000 0.78774 0.05303 1.00000
  Sc3 Sc 0.00000 0.21226 0.55303 1.00000
  Sc4 Sc 0.00000 0.78774 0.44697 1.00000
  Sc5 Sc 0.00000 0.17420 0.25000 1.00000
  Sc6 Sc 0.00000 0.82580 0.75000 1.00000
  Tl1 Tl 0.50000 0.42621 0.11010 1.00000
  Tl2 Tl 0.50000 0.57379 0.88990 1.00000
  Tl3 Tl 0.50000 0.42621 0.38990 1.00000
  Tl4 Tl 0.50000 0.57379 0.61010 1.00000
  Tl5 Tl 0.50000 0.84493 0.25000 1.00000
  Tl6 Tl 0.50000 0.15507 0.75000 1.00000
  Cu1 Cu 0.50000 0.06551 0.08678 1.00000
  Cu2 Cu 0.50000 0.93449 0.91322 1.00000
  Cu3 Cu 0.50000 0.06551 0.41322 1.00000
  Cu4 Cu 0.50000 0.93449 0.58678 1.00000
  Cu5 Cu 0.00000 0.56943 0.25000 1.00000
  Cu6 Cu 0.00000 0.43057 0.75000 1.00000
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