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La(Tb2Tl)3

Alexandria ALEX

Alex-ID: agm003576996 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
La(Tb2Tl)3
Alex-ID
agm003576996
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
638.36
ų
Cell a
8.6148
Å
Cell b
8.6293
Å
Cell c
8.6293
Å
α angle
95.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Tb2Tl)3
La
2.00 · 10.0%
Tb
12.00 · 60.0%
Tl
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1126
eV/atom
Formation energy
-0.1430
eV/atom
Corrected total energy
-82.5013
eV
Raw total energy
-82.5013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
27.1761
Total magnetisation
-0.0046
μB

Additional Information

Prototype ID

AB3C6_309_spg36

Decomposition

La2Tb3Tl4 Tb5Tl3 Tb

Computed at

2022-03-29 17:59:33.642445

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: agm003576996).

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 agm003576996
data_agm003576996
_cell_length_a     8.61480
_cell_length_b     8.62929
_cell_length_c     8.62929
_cell_angle_alpha  95.66775
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       638.36205
_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 0.00133 0.31654 0.68346 1.00000
  La2 La 0.50133 0.68346 0.31654 1.00000
  Tb1 Tb 0.16045 0.73681 0.60991 1.00000
  Tb2 Tb 0.66045 0.60991 0.73681 1.00000
  Tb3 Tb 0.30604 0.57320 0.93637 1.00000
  Tb4 Tb 0.80604 0.93637 0.57320 1.00000
  Tb5 Tb 0.19635 0.02978 0.97022 1.00000
  Tb6 Tb 0.57825 0.23526 0.76474 1.00000
  Tb7 Tb 0.07825 0.76474 0.23526 1.00000
  Tb8 Tb 0.69635 0.97022 0.02978 1.00000
  Tb9 Tb 0.30604 0.06363 0.42680 1.00000
  Tb10 Tb 0.80604 0.42680 0.06363 1.00000
  Tb11 Tb 0.16045 0.39009 0.26319 1.00000
  Tb12 Tb 0.66045 0.26319 0.39009 1.00000
  Tl1 Tl 0.45893 0.89830 0.72348 1.00000
  Tl2 Tl 0.95893 0.72348 0.89830 1.00000
  Tl3 Tl 0.35861 0.42740 0.57260 1.00000
  Tl4 Tl 0.85861 0.57260 0.42740 1.00000
  Tl5 Tl 0.95893 0.10170 0.27652 1.00000
  Tl6 Tl 0.45893 0.27652 0.10170 1.00000
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