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LaTbTl

Alexandria ALEX

Alex-ID: agm005616319 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
LaTbTl
Alex-ID
agm005616319
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
183.27
ų
Cell a
5.5573
Å
Cell b
5.5573
Å
Cell c
6.8505
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTbTl
La
2.00 · 33.3%
Tb
2.00 · 33.3%
Tl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0306
eV/atom
Formation energy
-0.2696
eV/atom
Corrected total energy
-25.4694
eV
Raw total energy
-25.4694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.2389
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

La2Tb3Tl4 La5Tl3 Tb

Computed at

2023-06-17 17:42:00.337329

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: agm005616319).

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 agm005616319
data_agm005616319
_cell_length_a     5.55734
_cell_length_b     5.55734
_cell_length_c     6.85047
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.97527
_cell_volume       183.27034
_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 0.00000 0.50000 0.00000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
  Tb1 Tb 0.66657 0.83343 0.75000 1.00000
  Tb2 Tb 0.33343 0.16657 0.25000 1.00000
  Tl1 Tl 0.33320 0.16680 0.75000 1.00000
  Tl2 Tl 0.66680 0.83320 0.25000 1.00000
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