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Li4Ac8Fe

Alexandria ALEX

Alex-ID: agm098090883 · Space group: Pm (#6)

Basic Information

Formula
Li4Ac8Fe
Alex-ID
agm098090883
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
462.22
ų
Cell a
3.9214
Å
Cell b
10.8958
Å
Cell c
12.1189
Å
α angle
63.21
°
β angle
89.97
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ac8Fe
Li
4.00 · 30.8%
Ac
8.00 · 61.5%
Fe
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1837
eV/atom
Formation energy
0.1837
eV/atom
Corrected total energy
-46.5974
eV
Raw total energy
-46.5974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
14.0118
Total magnetisation
1.0821
μB

Additional Information

Prototype ID

AB4C8_1504_spg8

Decomposition

Li Ac Fe

Computed at

2025-06-22 00:42:40

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: agm098090883).

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 agm098090883
data_agm098090883
_cell_length_a     3.92141
_cell_length_b     10.89576
_cell_length_c     12.11889
_cell_angle_alpha  63.21007
_cell_angle_beta   89.97161
_cell_angle_gamma  90.02131
_cell_volume       462.22189
_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 0.80846 0.95211 0.06809 1.00000
  Li2 Li 0.80786 0.50223 0.00133 1.00000
  Li3 Li 0.81294 0.50782 0.49357 1.00000
  Li4 Li 0.30137 0.99089 0.51581 1.00000
  Ac1 Ac 0.30747 0.16403 0.13754 1.00000
  Ac2 Ac 0.30752 0.66077 0.18211 1.00000
  Ac3 Ac 0.30858 0.63678 0.69887 1.00000
  Ac4 Ac 0.30961 0.21491 0.61990 1.00000
  Ac5 Ac 0.80426 0.84246 0.38024 1.00000
  Ac6 Ac 0.80694 0.30357 0.32621 1.00000
  Ac7 Ac 0.80842 0.28550 0.84030 1.00000
  Ac8 Ac 0.80802 0.88318 0.83242 1.00000
  Fe1 Fe 0.30854 0.05575 0.90362 1.00000
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