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Ba8Li4Tm

Alexandria ALEX

Alex-ID: agm097665698 · Space group: P1 (#1)

Basic Information

Formula
Ba8Li4Tm
Alex-ID
agm097665698
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
611.91
ų
Cell a
4.1422
Å
Cell b
13.1541
Å
Cell c
11.6007
Å
α angle
76.89
°
β angle
88.50
°
γ angle
83.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Li4Tm
Ba
8.00 · 61.5%
Li
4.00 · 30.8%
Tm
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1328
eV/atom
Formation energy
0.1328
eV/atom
Corrected total energy
-25.7817
eV
Raw total energy
-25.7817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.4928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1728_spg6

Decomposition

Ba Li Tm

Computed at

2025-06-16 10:19:15

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: agm097665698).

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 agm097665698
data_agm097665698
_cell_length_a     4.14219
_cell_length_b     13.15412
_cell_length_c     11.60068
_cell_angle_alpha  76.89200
_cell_angle_beta   88.50040
_cell_angle_gamma  83.70703
_cell_volume       611.90548
_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
  Ba1 Ba 0.28070 0.17910 0.18796 1.00000
  Ba2 Ba 0.36632 0.73358 0.06000 1.00000
  Ba3 Ba 0.58424 0.60004 0.77155 1.00000
  Ba4 Ba 0.29610 0.18157 0.56808 1.00000
  Ba5 Ba 0.41139 0.75453 0.41678 1.00000
  Ba6 Ba 0.68685 0.45043 0.31347 1.00000
  Ba7 Ba 0.72966 0.29038 0.84924 1.00000
  Ba8 Ba 0.89842 0.89635 0.72558 1.00000
  Li1 Li 0.83737 0.94168 0.15894 1.00000
  Li2 Li 0.11608 0.46685 0.02651 1.00000
  Li3 Li 0.13090 0.47402 0.57962 1.00000
  Li4 Li 0.83431 0.99994 0.40873 1.00000
  Tm1 Tm 0.32767 0.03153 0.93353 1.00000
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