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La5Ge11

Alexandria ALEX

Alex-ID: agm007766367 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La5Ge11
Alex-ID
agm007766367
Elements
2
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.04
ų
Cell a
20.2480
Å
Cell b
20.2480
Å
Cell c
4.5781
Å
α angle
85.99
°
β angle
85.99
°
γ angle
11.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Ge11
La
5.00 · 31.3%
Ge
11.00 · 68.8%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-0.6005
eV/atom
Corrected total energy
-85.0367
eV
Raw total energy
-85.0367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7117
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B11_1_spg71

Decomposition

La4Ge7 Ge

Computed at

2024-04-22 06:41:56.012289

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: agm007766367).

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 agm007766367
data_agm007766367
_cell_length_a     20.24800
_cell_length_b     20.24800
_cell_length_c     4.57814
_cell_angle_alpha  85.98735
_cell_angle_beta   85.98735
_cell_angle_gamma  11.86771
_cell_volume       385.04383
_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 0.20141 0.20141 0.51535 1.00000
  La2 La 0.38595 0.38595 0.42418 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  La4 La 0.79859 0.79859 0.48465 1.00000
  La5 La 0.61405 0.61405 0.57582 1.00000
  Ge1 Ge 0.55963 0.55963 0.10330 1.00000
  Ge2 Ge 0.86601 0.86601 0.93833 1.00000
  Ge3 Ge 0.73582 0.73582 0.92703 1.00000
  Ge4 Ge 0.44037 0.44037 0.89670 1.00000
  Ge5 Ge 0.67290 0.67290 0.05609 1.00000
  Ge6 Ge 0.26418 0.26418 0.07297 1.00000
  Ge7 Ge 0.94325 0.94325 0.54457 1.00000
  Ge8 Ge 0.05675 0.05675 0.45543 1.00000
  Ge9 Ge 0.13399 0.13399 0.06167 1.00000
  Ge10 Ge 0.50000 0.50000 0.50000 1.00000
  Ge11 Ge 0.32710 0.32710 0.94391 1.00000
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