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La6Al2Ag

Alexandria ALEX

Alex-ID: agm003494543 · Space group: P2_1/c (#14)

Basic Information

Formula
La6Al2Ag
Alex-ID
agm003494543
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
546.71
ų
Cell a
5.7874
Å
Cell b
9.2812
Å
Cell c
10.1969
Å
α angle
90.00
°
β angle
86.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Al2Ag
La
12.00 · 66.7%
Al
4.00 · 22.2%
Ag
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1004
eV/atom
Formation energy
-0.1422
eV/atom
Corrected total energy
-82.3728
eV
Raw total energy
-82.3728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
21.7444
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_659_spg136

Decomposition

LaAl La3Ag La

Computed at

2022-02-23 10:17:38.564518

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: agm003494543).

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 agm003494543
data_agm003494543
_cell_length_a     5.78736
_cell_length_b     9.28119
_cell_length_c     10.19687
_cell_angle_alpha  90.00000
_cell_angle_beta   86.54036
_cell_angle_gamma  90.00000
_cell_volume       546.71269
_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 0.96006 0.99100 0.19628 1.00000
  La2 La 0.91884 0.64953 0.57455 1.00000
  La3 La 0.96684 0.66765 0.92198 1.00000
  La4 La 0.53316 0.16765 0.57802 1.00000
  La5 La 0.58116 0.14953 0.92545 1.00000
  La6 La 0.53994 0.49100 0.30372 1.00000
  La7 La 0.03994 0.00900 0.80372 1.00000
  La8 La 0.08116 0.35047 0.42545 1.00000
  La9 La 0.03316 0.33235 0.07802 1.00000
  La10 La 0.46684 0.83235 0.42198 1.00000
  La11 La 0.41884 0.85047 0.07455 1.00000
  La12 La 0.46006 0.50900 0.69628 1.00000
  Al1 Al 0.96372 0.34735 0.74735 1.00000
  Al2 Al 0.53628 0.84735 0.75265 1.00000
  Al3 Al 0.46372 0.15265 0.24735 1.00000
  Al4 Al 0.03628 0.65265 0.25265 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
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