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LaZn(Ga2Ni)2

Alexandria ALEX

Alex-ID: agm004800330 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LaZn(Ga2Ni)2
Alex-ID
agm004800330
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
138.61
ų
Cell a
4.1818
Å
Cell b
4.1818
Å
Cell c
9.4657
Å
α angle
77.24
°
β angle
77.24
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaZn(Ga2Ni)2
La
1.00 · 12.5%
Zn
1.00 · 12.5%
Ga
4.00 · 50.0%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1538
eV/atom
Formation energy
-0.3575
eV/atom
Corrected total energy
-32.7507
eV
Raw total energy
-32.7507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Zn(GaNi)3 LaGa3Ni La(ZnGa)2

Computed at

2023-01-27 12:30:00.505337

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: agm004800330).

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 agm004800330
data_agm004800330
_cell_length_a     4.18181
_cell_length_b     4.18181
_cell_length_c     9.46571
_cell_angle_alpha  77.23854
_cell_angle_beta   77.23854
_cell_angle_gamma  60.00000
_cell_volume       138.61298
_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
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.40413 0.40413 0.78762 1.00000
  Ga2 Ga 0.87662 0.87662 0.37015 1.00000
  Ga3 Ga 0.12338 0.12338 0.62985 1.00000
  Ga4 Ga 0.59587 0.59587 0.21238 1.00000
  Ni1 Ni 0.77461 0.77461 0.67618 1.00000
  Ni2 Ni 0.22539 0.22539 0.32382 1.00000
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