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La2Tb8Tl

Alexandria ALEX

Alex-ID: agm003516615 · Space group: C2/m (#12)

Basic Information

Formula
La2Tb8Tl
Alex-ID
agm003516615
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
350.74
ų
Cell a
5.0085
Å
Cell b
7.9475
Å
Cell c
9.4654
Å
α angle
104.58
°
β angle
105.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb8Tl
La
2.00 · 18.2%
Tb
8.00 · 72.7%
Tl
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
-0.0243
eV/atom
Corrected total energy
-49.5472
eV
Raw total energy
-49.5472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

La3Tl La5Tl3 Tb

Computed at

2022-03-15 11:08:23.090949

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: agm003516615).

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 agm003516615
data_agm003516615
_cell_length_a     5.00853
_cell_length_b     7.94746
_cell_length_c     9.46537
_cell_angle_alpha  104.58184
_cell_angle_beta   105.34149
_cell_angle_gamma  90.00000
_cell_volume       350.74404
_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 0.77931 0.36706 0.55861 1.00000
  La2 La 0.22069 0.63294 0.44139 1.00000
  Tb1 Tb 0.41211 0.55819 0.82421 1.00000
  Tb2 Tb 0.67918 0.90715 0.35836 1.00000
  Tb3 Tb 0.86558 0.82640 0.73116 1.00000
  Tb4 Tb 0.95666 0.27546 0.91331 1.00000
  Tb5 Tb 0.13442 0.17360 0.26884 1.00000
  Tb6 Tb 0.32082 0.09285 0.64164 1.00000
  Tb7 Tb 0.58789 0.44181 0.17579 1.00000
  Tb8 Tb 0.04334 0.72454 0.08669 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
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