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La6Mn(GeSe7)2

Alexandria ALEX

Alex-ID: agm020382011 · Space group: P3 (#143)

Alexandria Database API

Basic Information

Formula
La6Mn(GeSe7)2
Alex-ID
agm020382011
Elements
4
Sites
23
Space group
P3 (#143)
Crystal system
trigonal
Volume
622.49
ų
Cell a
10.8218
Å
Cell b
10.8218
Å
Cell c
6.1376
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Mn(GeSe7)2
La
6.00 · 26.1%
Mn
1.00 · 4.3%
Ge
2.00 · 8.7%
Se
14.00 · 60.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4717
eV/atom
Corrected total energy
-130.6857
eV
Raw total energy
-130.6857
eV

Electronic Structure

Indirect band gap
0.9222
eV
Direct band gap
0.9684
eV
DOS at Fermi level
-0.0891
Total magnetisation
4.9998
μB

Additional Information

Prototype ID

AB2C6D14_0_spg143

Decomposition

La6Mn(GeSe7)2

Computed at

2024-10-27 04:38:26.231194

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: agm020382011).

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 agm020382011
data_agm020382011
_cell_length_a     10.82181
_cell_length_b     10.82181
_cell_length_c     6.13762
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       622.48730
_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 0.22845 0.35573 0.24809 1.00000
  La2 La 0.64427 0.87273 0.24809 1.00000
  La3 La 0.12727 0.77155 0.24809 1.00000
  La4 La 0.77278 0.64451 0.75015 1.00000
  La5 La 0.35549 0.12827 0.75015 1.00000
  La6 La 0.87173 0.22722 0.75015 1.00000
  Mn1 Mn 0.00000 0.00000 0.48413 1.00000
  Ge1 Ge 0.33333 0.66667 0.83064 1.00000
  Ge2 Ge 0.66667 0.33333 0.33693 1.00000
  Se1 Se 0.10111 0.51708 0.98700 1.00000
  Se2 Se 0.48292 0.58403 0.98700 1.00000
  Se3 Se 0.41597 0.89889 0.98700 1.00000
  Se4 Se 0.89928 0.48196 0.49169 1.00000
  Se5 Se 0.51804 0.41732 0.49169 1.00000
  Se6 Se 0.58268 0.10072 0.49169 1.00000
  Se7 Se 0.33333 0.66667 0.44795 1.00000
  Se8 Se 0.66667 0.33333 0.95367 1.00000
  Se9 Se 0.15595 0.24536 0.72072 1.00000
  Se10 Se 0.75464 0.91059 0.72072 1.00000
  Se11 Se 0.08941 0.84405 0.72072 1.00000
  Se12 Se 0.84135 0.75424 0.24388 1.00000
  Se13 Se 0.24576 0.08710 0.24388 1.00000
  Se14 Se 0.91290 0.15865 0.24388 1.00000
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