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La6GeAs2Se3

Alexandria ALEX

Alex-ID: agm004594615 · Space group: C2/m (#12)

Basic Information

Formula
La6GeAs2Se3
Alex-ID
agm004594615
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
352.95
ų
Cell a
4.3686
Å
Cell b
8.7221
Å
Cell c
9.7649
Å
α angle
102.94
°
β angle
102.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6GeAs2Se3
La
6.00 · 50.0%
Ge
1.00 · 8.3%
As
2.00 · 16.7%
Se
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-1.7191
eV/atom
Corrected total energy
-74.5819
eV
Raw total energy
-74.5819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
4.1400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

La4GeAsSe2 La8As5Se3 La3GeSe2

Computed at

2022-06-27 12:12:46.171519

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: agm004594615).

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 agm004594615
data_agm004594615
_cell_length_a     4.36863
_cell_length_b     8.72214
_cell_length_c     9.76492
_cell_angle_alpha  102.93786
_cell_angle_beta   102.92586
_cell_angle_gamma  90.00000
_cell_volume       352.95403
_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 0.33602 0.91310 0.67203 1.00000
  La2 La 0.66840 0.57846 0.33680 1.00000
  La3 La 0.66398 0.08690 0.32797 1.00000
  La4 La 0.00155 0.24412 0.00310 1.00000
  La5 La 0.99845 0.75588 0.99690 1.00000
  La6 La 0.33160 0.42154 0.66320 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  As1 As 0.83256 0.66528 0.66512 1.00000
  As2 As 0.16744 0.33472 0.33488 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.83267 0.16754 0.66533 1.00000
  Se3 Se 0.16733 0.83246 0.33467 1.00000
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