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La7Tb12Tl

Alexandria ALEX

Alex-ID: agm005807740 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
La7Tb12Tl
Alex-ID
agm005807740
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
687.66
ų
Cell a
8.8282
Å
Cell b
8.8282
Å
Cell c
8.8282
Å
α angle
88.88
°
β angle
88.88
°
γ angle
88.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7Tb12Tl
La
7.00 · 35.0%
Tb
12.00 · 60.0%
Tl
1.00 · 5.0%

Energy & Stability

Energy above hull
0.2072
eV/atom
Formation energy
0.1560
eV/atom
Corrected total energy
-89.3266
eV
Raw total energy
-89.3266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0264
eV
DOS at Fermi level
33.9104
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_23_spg148

Decomposition

LaTb7 La3Tb5 La3Tl

Computed at

2023-07-16 02:05:05.805608

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: agm005807740).

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 agm005807740
data_agm005807740
_cell_length_a     8.82820
_cell_length_b     8.82820
_cell_length_c     8.82820
_cell_angle_alpha  88.88157
_cell_angle_beta   88.88158
_cell_angle_gamma  88.88157
_cell_volume       687.65657
_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 0.21151 0.62442 0.77481 1.00000
  La2 La 0.37558 0.22519 0.78849 1.00000
  La3 La 0.22519 0.78849 0.37558 1.00000
  La4 La 0.50000 0.50000 0.50000 1.00000
  La5 La 0.77481 0.21151 0.62442 1.00000
  La6 La 0.62442 0.77481 0.21151 1.00000
  La7 La 0.78849 0.37558 0.22519 1.00000
  Tb1 Tb 0.00640 0.33486 0.88526 1.00000
  Tb2 Tb 0.66514 0.11474 0.99360 1.00000
  Tb3 Tb 0.45866 0.12095 0.34248 1.00000
  Tb4 Tb 0.87905 0.65752 0.54134 1.00000
  Tb5 Tb 0.11474 0.99360 0.66514 1.00000
  Tb6 Tb 0.65752 0.54134 0.87905 1.00000
  Tb7 Tb 0.34248 0.45866 0.12095 1.00000
  Tb8 Tb 0.88526 0.00640 0.33486 1.00000
  Tb9 Tb 0.12095 0.34248 0.45866 1.00000
  Tb10 Tb 0.54134 0.87905 0.65752 1.00000
  Tb11 Tb 0.33486 0.88526 0.00640 1.00000
  Tb12 Tb 0.99360 0.66514 0.11474 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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