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La6Ag2Os

Alexandria ALEX

Alex-ID: agm003494510 · Space group: P2_1/c (#14)

Basic Information

Formula
La6Ag2Os
Alex-ID
agm003494510
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
595.98
ų
Cell a
7.0534
Å
Cell b
7.8193
Å
Cell c
10.8140
Å
α angle
90.00
°
β angle
92.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Ag2Os
La
12.00 · 66.7%
Ag
4.00 · 22.2%
Os
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-0.1586
eV/atom
Corrected total energy
-95.8492
eV
Raw total energy
-95.8492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
23.7447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_7_spg14

Decomposition

La5Ag2Os La

Computed at

2022-02-23 09:51:20.540189

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: agm003494510).

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 agm003494510
data_agm003494510
_cell_length_a     7.05340
_cell_length_b     7.81929
_cell_length_c     10.81395
_cell_angle_alpha  90.00000
_cell_angle_beta   92.19449
_cell_angle_gamma  90.00000
_cell_volume       595.97946
_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 0.86906 0.97191 0.25013 1.00000
  La2 La 0.82732 0.68614 0.55981 1.00000
  La3 La 0.82267 0.68931 0.94261 1.00000
  La4 La 0.67733 0.18931 0.55739 1.00000
  La5 La 0.67268 0.18614 0.94019 1.00000
  La6 La 0.63094 0.47191 0.24987 1.00000
  La7 La 0.13094 0.02809 0.74987 1.00000
  La8 La 0.17268 0.31386 0.44019 1.00000
  La9 La 0.17733 0.31069 0.05739 1.00000
  La10 La 0.32267 0.81069 0.44261 1.00000
  La11 La 0.32732 0.81386 0.05981 1.00000
  La12 La 0.36906 0.52809 0.75013 1.00000
  Ag1 Ag 0.94208 0.39634 0.76082 1.00000
  Ag2 Ag 0.55792 0.89634 0.73918 1.00000
  Ag3 Ag 0.44208 0.10366 0.26082 1.00000
  Ag4 Ag 0.05792 0.60366 0.23918 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.00000 0.00000 0.50000 1.00000
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