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La8Ge6As

Alexandria ALEX

Alex-ID: agm072862845 · Space group: R-3 (#148)

Basic Information

Formula
La8Ge6As
Alex-ID
agm072862845
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
466.99
ų
Cell a
8.0248
Å
Cell b
8.0248
Å
Cell c
8.0248
Å
α angle
74.13
°
β angle
74.13
°
γ angle
74.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Ge6As
La
8.00 · 53.3%
Ge
6.00 · 40.0%
As
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1332
eV/atom
Formation energy
-0.8102
eV/atom
Corrected total energy
-83.9255
eV
Raw total energy
-83.9255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2056
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

La4Ge3 LaGe LaAs

Computed at

2024-10-06 08:54:03.532488

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: agm072862845).

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 agm072862845
data_agm072862845
_cell_length_a     8.02481
_cell_length_b     8.02481
_cell_length_c     8.02481
_cell_angle_alpha  74.13178
_cell_angle_beta   74.13178
_cell_angle_gamma  74.13178
_cell_volume       466.99085
_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 0.68640 0.68640 0.68640 1.00000
  La2 La 0.31360 0.31360 0.31360 1.00000
  La3 La 0.18037 0.66725 0.86586 1.00000
  La4 La 0.66725 0.86586 0.18037 1.00000
  La5 La 0.86586 0.18037 0.66725 1.00000
  La6 La 0.81963 0.33275 0.13414 1.00000
  La7 La 0.33275 0.13414 0.81963 1.00000
  La8 La 0.13414 0.81963 0.33275 1.00000
  Ge1 Ge 0.92800 0.52798 0.35976 1.00000
  Ge2 Ge 0.52798 0.35976 0.92800 1.00000
  Ge3 Ge 0.35976 0.92800 0.52798 1.00000
  Ge4 Ge 0.07200 0.47202 0.64024 1.00000
  Ge5 Ge 0.47202 0.64024 0.07200 1.00000
  Ge6 Ge 0.64024 0.07200 0.47202 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
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