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Ba(LiAc2)4

Alexandria ALEX

Alex-ID: agm097817153 · Space group: Pm (#6)

Basic Information

Formula
Ba(LiAc2)4
Alex-ID
agm097817153
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
507.53
ų
Cell a
3.8980
Å
Cell b
12.2548
Å
Cell c
12.0993
Å
α angle
61.42
°
β angle
89.99
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(LiAc2)4
Ba
1.00 · 7.7%
Li
4.00 · 30.8%
Ac
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1094
eV/atom
Formation energy
0.1094
eV/atom
Corrected total energy
-41.0235
eV
Raw total energy
-41.0235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
12.6174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1147_spg1

Decomposition

Ba Li Ac

Computed at

2025-06-16 09:12:17

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: agm097817153).

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 agm097817153
data_agm097817153
_cell_length_a     3.89802
_cell_length_b     12.25476
_cell_length_c     12.09933
_cell_angle_alpha  61.41620
_cell_angle_beta   89.99269
_cell_angle_gamma  89.97117
_cell_volume       507.53188
_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 0.65537 0.00859 0.01410 1.00000
  Li1 Li 0.15316 0.00719 0.32157 1.00000
  Li2 Li 0.65341 0.53323 0.95303 1.00000
  Li3 Li 0.15316 0.46637 0.46161 1.00000
  Li4 Li 0.65369 0.97622 0.50692 1.00000
  Ac1 Ac 0.15420 0.28132 0.05475 1.00000
  Ac2 Ac 0.15401 0.63774 0.13521 1.00000
  Ac3 Ac 0.15348 0.67926 0.66574 1.00000
  Ac4 Ac 0.15395 0.14276 0.64288 1.00000
  Ac5 Ac 0.65367 0.73840 0.36530 1.00000
  Ac6 Ac 0.65412 0.31614 0.31842 1.00000
  Ac7 Ac 0.65401 0.37521 0.73580 1.00000
  Ac8 Ac 0.65377 0.83756 0.82467 1.00000
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