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La3In3Ag

Alexandria ALEX

Alex-ID: agm050444595 · Space group: Imm2 (#44)

Basic Information

Formula
La3In3Ag
Alex-ID
agm050444595
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
205.53
ų
Cell a
11.1782
Å
Cell b
11.1782
Å
Cell c
4.9856
Å
α angle
77.13
°
β angle
102.87
°
γ angle
160.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3In3Ag
La
3.00 · 42.9%
In
3.00 · 42.9%
Ag
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
-0.4243
eV/atom
Corrected total energy
-28.9123
eV
Raw total energy
-28.9123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
6.6485
Total magnetisation
0.4490
μB

Additional Information

Prototype ID

AB3C3_2463_spg1

Decomposition

LaIn LaInAg

Computed at

2025-06-07 10:14:32

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: agm050444595).

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 agm050444595
data_agm050444595
_cell_length_a     11.17818
_cell_length_b     11.17818
_cell_length_c     4.98560
_cell_angle_alpha  77.12563
_cell_angle_beta   102.87437
_cell_angle_gamma  160.20200
_cell_volume       205.53142
_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 0.19445 0.80555 0.69421 1.00000
  La2 La 0.80334 0.19666 0.30390 1.00000
  La3 La 0.00067 0.99933 0.00080 1.00000
  In1 In 0.35789 0.64211 0.85843 1.00000
  In2 In 0.63786 0.36214 0.13758 1.00000
  In3 In 0.43693 0.56307 0.43731 1.00000
  Ag1 Ag 0.56803 0.43197 0.56778 1.00000
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