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La6AgGe2

Alexandria ALEX

Alex-ID: agm005694276 · Space group: Immm (#71)

Basic Information

Formula
La6AgGe2
Alex-ID
agm005694276
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
562.17
ų
Cell a
9.0072
Å
Cell b
9.0072
Å
Cell c
9.0072
Å
α angle
107.93
°
β angle
109.66
°
γ angle
110.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6AgGe2
La
12.00 · 66.7%
Ag
2.00 · 11.1%
Ge
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0479
eV/atom
Formation energy
-0.4443
eV/atom
Corrected total energy
-91.2984
eV
Raw total energy
-91.2984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
21.6209
Total magnetisation
0.0141
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

La3Ag La4Ge3 La

Computed at

2023-07-07 07:08:38.940422

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: agm005694276).

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 agm005694276
data_agm005694276
_cell_length_a     9.00722
_cell_length_b     9.00722
_cell_length_c     9.00722
_cell_angle_alpha  107.92562
_cell_angle_beta   109.65788
_cell_angle_gamma  110.84339
_cell_volume       562.16759
_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 0.56384 0.73372 0.83011 1.00000
  La2 La 0.43616 0.26628 0.16989 1.00000
  La3 La 0.09639 0.26628 0.83011 1.00000
  La4 La 0.90361 0.73372 0.16989 1.00000
  La5 La 0.80379 0.74442 0.54820 1.00000
  La6 La 0.19621 0.25558 0.45179 1.00000
  La7 La 0.19621 0.74442 0.94063 1.00000
  La8 La 0.80379 0.25558 0.05937 1.00000
  La9 La 0.70194 0.37010 0.66815 1.00000
  La10 La 0.29806 0.62990 0.33185 1.00000
  La11 La 0.29806 0.96621 0.66815 1.00000
  La12 La 0.70194 0.03379 0.33185 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.37978 0.87978 1.00000
  Ge2 Ge 0.50000 0.62022 0.12022 1.00000
  Ge3 Ge 0.65680 1.00000 0.65680 1.00000
  Ge4 Ge 0.34320 0.00000 0.34320 1.00000
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