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La4GeS2

Alexandria ALEX

Alex-ID: agm005990418 · Space group: Cmcm (#63)

Basic Information

Formula
La4GeS2
Alex-ID
agm005990418
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
401.90
ų
Cell a
4.2280
Å
Cell b
7.1089
Å
Cell c
14.0049
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4GeS2
La
8.00 · 57.1%
Ge
2.00 · 14.3%
S
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-1.6640
eV/atom
Corrected total energy
-88.4601
eV
Raw total energy
-85.8063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
10.6002
Total magnetisation
0.9360
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

La4GeS3 La4Ge3 La

Computed at

2023-10-16 04:44:41

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: agm005990418).

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 agm005990418
data_agm005990418
_cell_length_a     4.22802
_cell_length_b     7.10894
_cell_length_c     14.00487
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.29991
_cell_volume       401.89746
_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
  La1 La 0.77449 0.54898 0.12253 1.00000
  La2 La 0.77449 0.54898 0.37747 1.00000
  La3 La 0.22551 0.45102 0.87747 1.00000
  La4 La 0.22551 0.45102 0.62253 1.00000
  La5 La 0.94629 0.89259 0.75000 1.00000
  La6 La 0.05371 0.10741 0.25000 1.00000
  La7 La 0.50000 0.00000 0.00000 1.00000
  La8 La 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.60749 0.21498 0.75000 1.00000
  Ge2 Ge 0.39251 0.78502 0.25000 1.00000
  S1 S 0.13658 0.27316 0.43846 1.00000
  S2 S 0.86342 0.72684 0.93846 1.00000
  S3 S 0.13658 0.27316 0.06154 1.00000
  S4 S 0.86342 0.72684 0.56154 1.00000
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