Navigation

HEAS Data Platform · Materials Science Database

La(ZrGa)2

Alexandria ALEX

Alex-ID: agm005411368 · Space group: I4/mmm (#139)

Basic Information

Formula
La(ZrGa)2
Alex-ID
agm005411368
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
127.89
ų
Cell a
6.4354
Å
Cell b
6.4354
Å
Cell c
6.4354
Å
α angle
135.77
°
β angle
135.77
°
γ angle
64.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(ZrGa)2
La
1.00 · 20.0%
Zr
2.00 · 40.0%
Ga
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4023
eV/atom
Formation energy
-0.1274
eV/atom
Corrected total energy
-28.7196
eV
Raw total energy
-28.7196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7170
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

La5Ga3 Zr3Ga2 LaGa

Computed at

2023-03-17 15:52:32.563523

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: agm005411368).

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 agm005411368
data_agm005411368
_cell_length_a     6.43536
_cell_length_b     6.43536
_cell_length_c     6.43536
_cell_angle_alpha  135.77132
_cell_angle_beta   135.77132
_cell_angle_gamma  64.33408
_cell_volume       127.88920
_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
  Zr1 Zr 0.64344 0.64344 0.00000 1.00000
  Zr2 Zr 0.35656 0.35656 0.00000 1.00000
  Ga1 Ga 0.75000 0.25000 0.50000 1.00000
  Ga2 Ga 0.25000 0.75000 0.50000 1.00000
Get direct link