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Li2(AcGe3)3

Alexandria ALEX

Alex-ID: agm003358751 · Space group: Immm (#71)

Basic Information

Formula
Li2(AcGe3)3
Alex-ID
agm003358751
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
317.06
ų
Cell a
4.6085
Å
Cell b
8.7185
Å
Cell c
8.7185
Å
α angle
73.48
°
β angle
74.68
°
γ angle
74.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2(AcGe3)3
Li
2.00 · 14.3%
Ac
3.00 · 21.4%
Ge
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1171
eV/atom
Formation energy
-0.3907
eV/atom
Corrected total energy
-63.1792
eV
Raw total energy
-63.1792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_127_spg71

Decomposition

LiAcGe2 AcGe2 Ge

Computed at

2022-02-04 16:54:50.400060

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: agm003358751).

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 agm003358751
data_agm003358751
_cell_length_a     4.60850
_cell_length_b     8.71854
_cell_length_c     8.71854
_cell_angle_alpha  73.48334
_cell_angle_beta   74.67505
_cell_angle_gamma  74.67505
_cell_volume       317.05893
_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 0.50000 0.30251 0.69749 1.00000
  Li2 Li 0.50000 0.69749 0.30251 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.69569 0.30431 0.30431 1.00000
  Ac3 Ac 0.30431 0.69569 0.69569 1.00000
  Ge1 Ge 0.00000 0.50000 0.50000 1.00000
  Ge2 Ge 0.65784 0.99455 0.68977 1.00000
  Ge3 Ge 0.34216 0.00545 0.31023 1.00000
  Ge4 Ge 0.65784 0.68977 0.99455 1.00000
  Ge5 Ge 0.34216 0.31023 0.00545 1.00000
  Ge6 Ge 0.86173 0.85848 0.41805 1.00000
  Ge7 Ge 0.13827 0.14152 0.58195 1.00000
  Ge8 Ge 0.86173 0.41805 0.85848 1.00000
  Ge9 Ge 0.13827 0.58195 0.14152 1.00000
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