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La3In6Ag5

Alexandria ALEX

Alex-ID: agm005707754 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
La3In6Ag5
Alex-ID
agm005707754
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
689.97
ų
Cell a
4.9136
Å
Cell b
9.7015
Å
Cell c
14.4741
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3In6Ag5
La
6.00 · 21.4%
In
12.00 · 42.9%
Ag
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.3369
eV/atom
Corrected total energy
-100.7449
eV
Raw total energy
-100.7449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
20.5671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_6_spg59

Decomposition

La4In7Ag5 LaInAg4 LaIn3

Computed at

2023-06-30 08:17:36.402863

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: agm005707754).

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 agm005707754
data_agm005707754
_cell_length_a     4.91359
_cell_length_b     9.70149
_cell_length_c     14.47408
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       689.96713
_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 0.25126 0.70995 1.00000
  La2 La 0.50000 0.74874 0.20995 1.00000
  La3 La 0.50000 0.74874 0.79005 1.00000
  La4 La 0.00000 0.26245 0.00000 1.00000
  La5 La 0.50000 0.73755 0.50000 1.00000
  La6 La 0.00000 0.25126 0.29005 1.00000
  In1 In 0.00000 0.96623 0.85275 1.00000
  In2 In 0.50000 0.03377 0.64725 1.00000
  In3 In 0.50000 0.39253 0.83989 1.00000
  In4 In 0.50000 0.58080 0.00000 1.00000
  In5 In 0.00000 0.41920 0.50000 1.00000
  In6 In 0.00000 0.60747 0.66011 1.00000
  In7 In 0.00000 0.60747 0.33989 1.00000
  In8 In 0.50000 0.92774 0.00000 1.00000
  In9 In 0.00000 0.96623 0.14725 1.00000
  In10 In 0.50000 0.39253 0.16011 1.00000
  In11 In 0.00000 0.07226 0.50000 1.00000
  In12 In 0.50000 0.03377 0.35275 1.00000
  Ag1 Ag 0.00000 0.53770 0.86079 1.00000
  Ag2 Ag 0.00000 0.88864 0.65216 1.00000
  Ag3 Ag 0.00000 0.75387 0.00000 1.00000
  Ag4 Ag 0.50000 0.46230 0.63921 1.00000
  Ag5 Ag 0.50000 0.24613 0.50000 1.00000
  Ag6 Ag 0.00000 0.53770 0.13921 1.00000
  Ag7 Ag 0.50000 0.46230 0.36079 1.00000
  Ag8 Ag 0.00000 0.88864 0.34784 1.00000
  Ag9 Ag 0.50000 0.11136 0.84784 1.00000
  Ag10 Ag 0.50000 0.11136 0.15216 1.00000
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