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La3Zn9Ga2

Alexandria ALEX

Alex-ID: agm005604040 · Space group: Immm (#71)

Basic Information

Formula
La3Zn9Ga2
Alex-ID
agm005604040
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
280.24
ų
Cell a
4.5742
Å
Cell b
8.4331
Å
Cell c
8.4331
Å
α angle
65.52
°
β angle
74.26
°
γ angle
74.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Zn9Ga2
La
3.00 · 21.4%
Zn
9.00 · 64.3%
Ga
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
-0.3524
eV/atom
Corrected total energy
-37.2791
eV
Raw total energy
-37.2791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_126_spg71

Decomposition

LaZn3Ga LaZn4 LaZnGa

Computed at

2023-06-15 06:26:44.378175

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: agm005604040).

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 agm005604040
data_agm005604040
_cell_length_a     4.57418
_cell_length_b     8.43310
_cell_length_c     8.43309
_cell_angle_alpha  65.52021
_cell_angle_beta   74.26408
_cell_angle_gamma  74.26407
_cell_volume       280.24151
_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 0.69859 0.30141 0.30141 1.00000
  La3 La 0.30141 0.69859 0.69859 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.65771 0.97969 0.70490 1.00000
  Zn3 Zn 0.34229 0.02031 0.29510 1.00000
  Zn4 Zn 0.65771 0.70490 0.97969 1.00000
  Zn5 Zn 0.34229 0.29510 0.02031 1.00000
  Zn6 Zn 0.85534 0.86567 0.42366 1.00000
  Zn7 Zn 0.14466 0.13433 0.57634 1.00000
  Zn8 Zn 0.85534 0.42366 0.86567 1.00000
  Zn9 Zn 0.14466 0.57634 0.13433 1.00000
  Ga1 Ga 0.50000 0.30070 0.69930 1.00000
  Ga2 Ga 0.50000 0.69930 0.30070 1.00000
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