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Li4Ac8Ge

Alexandria ALEX

Alex-ID: agm097901362 · Space group: Pm (#6)

Basic Information

Formula
Li4Ac8Ge
Alex-ID
agm097901362
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
470.64
ų
Cell a
4.1239
Å
Cell b
11.9371
Å
Cell c
10.8022
Å
α angle
62.26
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ac8Ge
Li
4.00 · 30.8%
Ac
8.00 · 61.5%
Ge
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1574
eV/atom
Formation energy
0.0164
eV/atom
Corrected total energy
-44.9275
eV
Raw total energy
-44.9275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0409
eV
DOS at Fermi level
15.4891
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C8_1756_spg8

Decomposition

LiAcGe Li Ac

Computed at

2025-06-16 12:13:05

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: agm097901362).

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 agm097901362
data_agm097901362
_cell_length_a     4.12390
_cell_length_b     11.93714
_cell_length_c     10.80218
_cell_angle_alpha  62.25903
_cell_angle_beta   90.00547
_cell_angle_gamma  90.01020
_cell_volume       470.64380
_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 0.80704 0.07046 0.95383 1.00000
  Li2 Li 0.30756 0.51484 0.99783 1.00000
  Li3 Li 0.80794 0.48901 0.51213 1.00000
  Li4 Li 0.81198 0.99824 0.50362 1.00000
  Ac1 Ac 0.30753 0.13830 0.16710 1.00000
  Ac2 Ac 0.30741 0.62429 0.22163 1.00000
  Ac3 Ac 0.30787 0.69664 0.62545 1.00000
  Ac4 Ac 0.30732 0.16494 0.67590 1.00000
  Ac5 Ac 0.80729 0.84533 0.28833 1.00000
  Ac6 Ac 0.80653 0.32638 0.30936 1.00000
  Ac7 Ac 0.80734 0.38413 0.85030 1.00000
  Ac8 Ac 0.80701 0.81730 0.87454 1.00000
  Ge1 Ge 0.30717 0.93015 0.02001 1.00000
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