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LiTb4Pt

Alexandria ALEX

Alex-ID: agm003754451 · Space group: I4_1md (#109)

Basic Information

Formula
LiTb4Pt
Alex-ID
agm003754451
Elements
3
Sites
12
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
379.14
ų
Cell a
8.0839
Å
Cell b
8.0839
Å
Cell c
8.0839
Å
α angle
101.68
°
β angle
101.68
°
γ angle
126.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTb4Pt
Li
2.00 · 16.7%
Tb
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3653
eV/atom
Formation energy
-0.0961
eV/atom
Corrected total energy
-54.2150
eV
Raw total energy
-54.2150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1169_spg109

Decomposition

Tb3Pt Li Tb

Computed at

2022-04-18 15:57:04.540266

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: agm003754451).

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 agm003754451
data_agm003754451
_cell_length_a     8.08388
_cell_length_b     8.08388
_cell_length_c     8.08388
_cell_angle_alpha  101.67888
_cell_angle_beta   101.67888
_cell_angle_gamma  126.52313
_cell_volume       379.13502
_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
  Li1 Li 0.18477 0.18477 0.00000 1.00000
  Li2 Li 0.93477 0.43477 0.50000 1.00000
  Tb1 Tb 0.25933 0.95051 0.69119 1.00000
  Tb2 Tb 0.74938 0.48874 0.73936 1.00000
  Tb3 Tb 0.70052 0.50933 0.19119 1.00000
  Tb4 Tb 0.23874 0.99938 0.23936 1.00000
  Tb5 Tb 0.31814 0.50933 0.80881 1.00000
  Tb6 Tb 0.76002 0.99938 0.76064 1.00000
  Tb7 Tb 0.74938 0.01002 0.26064 1.00000
  Tb8 Tb 0.25933 0.56814 0.30881 1.00000
  Pt1 Pt 0.79779 0.79779 0.00000 1.00000
  Pt2 Pt 0.54779 0.04779 0.50000 1.00000
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