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La5(ScTl)4

Alexandria ALEX

Alex-ID: agm005716680 · Space group: I4/m (#87)

Basic Information

Formula
La5(ScTl)4
Alex-ID
agm005716680
Elements
3
Sites
13
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
398.23
ų
Cell a
4.7936
Å
Cell b
9.4245
Å
Cell c
9.4245
Å
α angle
86.29
°
β angle
75.27
°
γ angle
75.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(ScTl)4
La
5.00 · 38.5%
Sc
4.00 · 30.8%
Tl
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0306
eV/atom
Formation energy
-0.2520
eV/atom
Corrected total energy
-62.7047
eV
Raw total energy
-62.7047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
21.1717
Total magnetisation
1.0315
μB

Additional Information

Prototype ID

A4B4C5_13_spg87

Decomposition

LaScTl La5Tl3 Sc

Computed at

2023-07-01 01:38:09.792366

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: agm005716680).

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 agm005716680
data_agm005716680
_cell_length_a     4.79359
_cell_length_b     9.42449
_cell_length_c     9.42449
_cell_angle_alpha  86.29171
_cell_angle_beta   75.26695
_cell_angle_gamma  75.26694
_cell_volume       398.23415
_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
  La1 La 0.70174 0.92802 0.66850 1.00000
  La2 La 0.29826 0.07198 0.33150 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  La4 La 0.62976 0.66850 0.07198 1.00000
  La5 La 0.37024 0.33150 0.92802 1.00000
  Sc1 Sc 0.90263 0.52455 0.67019 1.00000
  Sc2 Sc 0.57282 0.32981 0.52455 1.00000
  Sc3 Sc 0.09737 0.47545 0.32981 1.00000
  Sc4 Sc 0.42718 0.67019 0.47545 1.00000
  Tl1 Tl 0.74513 0.31717 0.19257 1.00000
  Tl2 Tl 0.25487 0.68283 0.80743 1.00000
  Tl3 Tl 0.93770 0.80743 0.31717 1.00000
  Tl4 Tl 0.06230 0.19257 0.68283 1.00000
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