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La6Tb2Tl

Alexandria ALEX

Alex-ID: agm005691304 · Space group: C2/c (#15)

Basic Information

Formula
La6Tb2Tl
Alex-ID
agm005691304
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
607.28
ų
Cell a
6.2666
Å
Cell b
6.2668
Å
Cell c
17.1722
Å
α angle
105.47
°
β angle
105.47
°
γ angle
99.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Tb2Tl
La
12.00 · 66.7%
Tb
4.00 · 22.2%
Tl
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1062
eV/atom
Formation energy
-0.0042
eV/atom
Corrected total energy
-82.4662
eV
Raw total energy
-82.4662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
23.6942
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1735_spg15

Decomposition

LaTb La5Tb La3Tl

Computed at

2023-07-08 12:12:31.994473

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: agm005691304).

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 agm005691304
data_agm005691304
_cell_length_a     6.26657
_cell_length_b     6.26679
_cell_length_c     17.17223
_cell_angle_alpha  105.46761
_cell_angle_beta   105.46858
_cell_angle_gamma  99.01256
_cell_volume       607.28043
_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 0.18329 0.35774 0.46751 1.00000
  La2 La 0.64228 0.81670 0.03249 1.00000
  La3 La 0.81671 0.64226 0.53249 1.00000
  La4 La 0.35772 0.18330 0.96751 1.00000
  La5 La 0.02089 0.64261 0.91468 1.00000
  La6 La 0.35738 0.97915 0.58531 1.00000
  La7 La 0.97911 0.35739 0.08532 1.00000
  La8 La 0.64262 0.02085 0.41469 1.00000
  La9 La 0.22905 0.95078 0.16153 1.00000
  La10 La 0.04926 0.77100 0.33847 1.00000
  La11 La 0.77095 0.04922 0.83847 1.00000
  La12 La 0.95074 0.22900 0.66153 1.00000
  Tb1 Tb 0.44125 0.41831 0.32325 1.00000
  Tb2 Tb 0.58164 0.55875 0.17675 1.00000
  Tb3 Tb 0.55875 0.58169 0.67675 1.00000
  Tb4 Tb 0.41836 0.44125 0.82325 1.00000
  Tl1 Tl 0.82982 0.17016 0.25000 1.00000
  Tl2 Tl 0.17018 0.82985 0.75000 1.00000
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