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La2InAg2

Alexandria ALEX

Alex-ID: agm014122268 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La2InAg2
Alex-ID
agm014122268
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
134.72
ų
Cell a
8.0329
Å
Cell b
8.0329
Å
Cell c
3.6872
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2InAg2
La
2.00 · 40.0%
In
1.00 · 20.0%
Ag
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3858
eV/atom
Corrected total energy
-20.2559
eV
Raw total energy
-20.2559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_417_spg65

Decomposition

La2InAg2

Computed at

2024-12-08 00:50:14

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: agm014122268).

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 agm014122268
data_agm014122268
_cell_length_a     8.03290
_cell_length_b     8.03290
_cell_length_c     3.68721
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.51163
_cell_volume       134.72316
_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 0.11879 0.88121 0.00000 1.00000
  La2 La 0.88121 0.11879 0.00000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.69887 0.30113 0.50000 1.00000
  Ag2 Ag 0.30113 0.69887 0.50000 1.00000
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