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Li4Tb8Sm

Alexandria ALEX

Alex-ID: agm097930274 · Space group: P1 (#1)

Basic Information

Formula
Li4Tb8Sm
Alex-ID
agm097930274
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
368.97
ų
Cell a
3.4777
Å
Cell b
11.0427
Å
Cell c
10.9352
Å
α angle
61.69
°
β angle
90.53
°
γ angle
93.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Tb8Sm
Li
4.00 · 30.8%
Tb
8.00 · 61.5%
Sm
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
0.1378
eV/atom
Corrected total energy
-47.6462
eV
Raw total energy
-47.6462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3220
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1680_spg1

Decomposition

Tb5Sm Li Tb

Computed at

2025-06-16 12:17:34

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: agm097930274).

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 agm097930274
data_agm097930274
_cell_length_a     3.47771
_cell_length_b     11.04269
_cell_length_c     10.93518
_cell_angle_alpha  61.69012
_cell_angle_beta   90.53158
_cell_angle_gamma  93.43459
_cell_volume       368.96758
_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 0.02887 0.98979 0.68924 1.00000
  Li2 Li 0.82518 0.46571 0.07202 1.00000
  Li3 Li 0.30964 0.52452 0.51755 1.00000
  Li4 Li 0.53954 0.00503 0.50212 1.00000
  Tb1 Tb 0.82363 0.15034 0.18470 1.00000
  Tb2 Tb 0.80414 0.65407 0.22090 1.00000
  Tb3 Tb 0.84888 0.68480 0.65762 1.00000
  Tb4 Tb 0.75825 0.24794 0.67729 1.00000
  Tb5 Tb 0.30880 0.84693 0.34205 1.00000
  Tb6 Tb 0.27435 0.31832 0.36426 1.00000
  Tb7 Tb 0.31134 0.37475 0.87532 1.00000
  Tb8 Tb 0.38770 0.73332 0.90672 1.00000
  Sm1 Sm 0.27968 0.00449 0.99019 1.00000
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