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La3Zn6Ag5

Alexandria ALEX

Alex-ID: agm005707457 · Space group: Immm (#71)

Basic Information

Formula
La3Zn6Ag5
Alex-ID
agm005707457
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
294.39
ų
Cell a
4.5520
Å
Cell b
8.6037
Å
Cell c
8.6037
Å
α angle
67.12
°
β angle
74.66
°
γ angle
74.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Zn6Ag5
La
3.00 · 21.4%
Zn
6.00 · 42.9%
Ag
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-0.2746
eV/atom
Corrected total energy
-40.5528
eV
Raw total energy
-40.5528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0398
eV
DOS at Fermi level
8.3079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_14_spg71

Decomposition

LaZn3Ag2 La3Zn8Ag3 La2Zn3Ag4

Computed at

2023-06-30 14:36:42.390381

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: agm005707457).

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 agm005707457
data_agm005707457
_cell_length_a     4.55202
_cell_length_b     8.60374
_cell_length_c     8.60374
_cell_angle_alpha  67.11901
_cell_angle_beta   74.66054
_cell_angle_gamma  74.66054
_cell_volume       294.38825
_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 0.00000 0.00000 1.00000
  La2 La 0.70244 0.29756 0.29756 1.00000
  La3 La 0.29756 0.70244 0.70244 1.00000
  Zn1 Zn 0.50000 0.68649 0.31351 1.00000
  Zn2 Zn 0.50000 0.31351 0.68649 1.00000
  Zn3 Zn 0.86943 0.42011 0.84103 1.00000
  Zn4 Zn 0.13057 0.57989 0.15897 1.00000
  Zn5 Zn 0.86943 0.84103 0.42011 1.00000
  Zn6 Zn 0.13057 0.15897 0.57989 1.00000
  Ag1 Ag 0.66215 0.68928 0.98641 1.00000
  Ag2 Ag 0.33785 0.31072 0.01359 1.00000
  Ag3 Ag 0.66215 0.98641 0.68928 1.00000
  Ag4 Ag 0.33785 0.01359 0.31072 1.00000
  Ag5 Ag 0.00000 0.50000 0.50000 1.00000
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