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Ba3ScTl4

Alexandria ALEX

Alex-ID: agm005994929 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ba3ScTl4
Alex-ID
agm005994929
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
276.75
ų
Cell a
3.9250
Å
Cell b
3.9250
Å
Cell c
17.9637
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3ScTl4
Sc
1.00 · 12.5%
Tl
4.00 · 50.0%
Ba
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
-0.3228
eV/atom
Corrected total energy
-24.1471
eV
Raw total energy
-24.1471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

BaTl2 Sc2Tl BaTl

Computed at

2023-10-05 06:11:09.870773

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: agm005994929).

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 agm005994929
data_agm005994929
_cell_length_a     3.92503
_cell_length_b     3.92503
_cell_length_c     17.96367
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.74585
_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 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.90973 1.00000
  Tl2 Tl 0.00000 0.00000 0.09027 1.00000
  Tl3 Tl 0.00000 0.00000 0.36157 1.00000
  Tl4 Tl 0.00000 0.00000 0.63843 1.00000
  Ba1 Ba 0.50000 0.50000 0.22602 1.00000
  Ba2 Ba 0.50000 0.50000 0.50000 1.00000
  Ba3 Ba 0.50000 0.50000 0.77398 1.00000
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