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LiAc2GeSe5

Alexandria ALEX

Alex-ID: agm005149294 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiAc2GeSe5
Alex-ID
agm005149294
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
482.66
ų
Cell a
4.4113
Å
Cell b
9.3241
Å
Cell c
12.0773
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAc2GeSe5
Li
2.00 · 11.1%
Ac
4.00 · 22.2%
Ge
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-1.4100
eV/atom
Corrected total energy
-89.7824
eV
Raw total energy
-89.7824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_200_spg36

Decomposition

Ac6Ge3Se14 Li2Se Ac2Se3 Ge

Computed at

2023-01-09 12:26:43.422723

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: agm005149294).

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 agm005149294
data_agm005149294
_cell_length_a     4.41132
_cell_length_b     9.32409
_cell_length_c     12.07730
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.68330
_cell_volume       482.65881
_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 0.78551 0.57102 0.52161 1.00000
  Li2 Li 0.21449 0.42898 0.02161 1.00000
  Ac1 Ac 0.86826 0.73652 0.80655 1.00000
  Ac2 Ac 0.12259 0.24519 0.68525 1.00000
  Ac3 Ac 0.13174 0.26348 0.30655 1.00000
  Ac4 Ac 0.87741 0.75481 0.18525 1.00000
  Ge1 Ge 0.56611 0.13222 0.95840 1.00000
  Ge2 Ge 0.43389 0.86778 0.45840 1.00000
  Se1 Se 0.35728 0.71456 0.00082 1.00000
  Se2 Se 0.68565 0.37130 0.85754 1.00000
  Se3 Se 0.50065 0.00130 0.77623 1.00000
  Se4 Se 0.29425 0.58849 0.66576 1.00000
  Se5 Se 0.95519 0.91038 0.55181 1.00000
  Se6 Se 0.64272 0.28544 0.50082 1.00000
  Se7 Se 0.31435 0.62870 0.35754 1.00000
  Se8 Se 0.49935 0.99870 0.27623 1.00000
  Se9 Se 0.70575 0.41151 0.16576 1.00000
  Se10 Se 0.04481 0.08962 0.05181 1.00000
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