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La6Ag5Os

Alexandria ALEX

Alex-ID: agm006135751 · Space group: Immm (#71)

Basic Information

Formula
La6Ag5Os
Alex-ID
agm006135751
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
322.96
ų
Cell a
5.2945
Å
Cell b
7.6282
Å
Cell c
9.2481
Å
α angle
65.64
°
β angle
73.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Ag5Os
Os
1.00 · 8.3%
Ag
5.00 · 41.7%
La
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-0.2421
eV/atom
Corrected total energy
-57.9554
eV
Raw total energy
-57.9554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2980
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

La5Ag2Os La5AgOs2 LaAg2

Computed at

2023-09-15 23:10:09.667046

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: agm006135751).

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 agm006135751
data_agm006135751
_cell_length_a     5.29446
_cell_length_b     7.62820
_cell_length_c     9.24812
_cell_angle_alpha  65.64194
_cell_angle_beta   73.33643
_cell_angle_gamma  90.00061
_cell_volume       322.96183
_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
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.68688 0.18744 0.62516 1.00000
  Ag2 Ag 0.33093 0.33017 0.33971 1.00000
  Ag3 Ag 0.00000 0.50000 0.00000 1.00000
  Ag4 Ag 0.66907 0.66983 0.66029 1.00000
  Ag5 Ag 0.31312 0.81256 0.37484 1.00000
  La1 La 0.84668 0.61144 0.30753 1.00000
  La2 La 0.84666 0.08102 0.30754 1.00000
  La3 La 0.50001 0.77564 0.99998 1.00000
  La4 La 0.49999 0.22436 0.00002 1.00000
  La5 La 0.15334 0.91898 0.69246 1.00000
  La6 La 0.15332 0.38856 0.69247 1.00000
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