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La3Al6Ag5

Alexandria ALEX

Alex-ID: agm005707849 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
La3Al6Ag5
Alex-ID
agm005707849
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
600.86
ų
Cell a
4.6509
Å
Cell b
9.3716
Å
Cell c
13.7856
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Al6Ag5
La
6.00 · 21.4%
Al
12.00 · 42.9%
Ag
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0495
eV/atom
Formation energy
-0.3415
eV/atom
Corrected total energy
-112.5860
eV
Raw total energy
-112.5860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
21.0241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_6_spg59

Decomposition

La2(AlAg)5 LaAlAg La3Al7Ag2

Computed at

2023-06-30 07:33:17.242900

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: agm005707849).

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 agm005707849
data_agm005707849
_cell_length_a     4.65091
_cell_length_b     9.37156
_cell_length_c     13.78555
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       600.86124
_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 0.00000 0.24910 0.70608 1.00000
  La2 La 0.50000 0.75090 0.20608 1.00000
  La3 La 0.50000 0.75090 0.79392 1.00000
  La4 La 0.00000 0.25948 0.00000 1.00000
  La5 La 0.50000 0.74052 0.50000 1.00000
  La6 La 0.00000 0.24910 0.29392 1.00000
  Al1 Al 0.00000 0.97005 0.85745 1.00000
  Al2 Al 0.50000 0.02995 0.64255 1.00000
  Al3 Al 0.50000 0.39378 0.84398 1.00000
  Al4 Al 0.50000 0.57084 0.00000 1.00000
  Al5 Al 0.00000 0.42916 0.50000 1.00000
  Al6 Al 0.00000 0.60622 0.65602 1.00000
  Al7 Al 0.00000 0.60622 0.34398 1.00000
  Al8 Al 0.50000 0.93487 0.00000 1.00000
  Al9 Al 0.00000 0.97005 0.14255 1.00000
  Al10 Al 0.50000 0.39378 0.15602 1.00000
  Al11 Al 0.00000 0.06513 0.50000 1.00000
  Al12 Al 0.50000 0.02995 0.35745 1.00000
  Ag1 Ag 0.00000 0.53208 0.86114 1.00000
  Ag2 Ag 0.00000 0.88940 0.65380 1.00000
  Ag3 Ag 0.00000 0.76588 0.00000 1.00000
  Ag4 Ag 0.50000 0.46792 0.63886 1.00000
  Ag5 Ag 0.50000 0.23412 0.50000 1.00000
  Ag6 Ag 0.00000 0.53208 0.13886 1.00000
  Ag7 Ag 0.50000 0.46792 0.36114 1.00000
  Ag8 Ag 0.00000 0.88940 0.34620 1.00000
  Ag9 Ag 0.50000 0.11060 0.84620 1.00000
  Ag10 Ag 0.50000 0.11060 0.15380 1.00000
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