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ZrZn2Ga

Alexandria ALEX

Alex-ID: agm087898331 · Space group: P4_2/mmc (#131)

Alexandria Database API

Basic Information

Formula
ZrZn2Ga
Alex-ID
agm087898331
Elements
3
Sites
8
Space group
P4_2/mmc (#131)
Crystal system
tetragonal
Volume
134.50
ų
Cell a
4.0861
Å
Cell b
4.0861
Å
Cell c
8.0561
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrZn2Ga
Zr
2.00 · 25.0%
Zn
4.00 · 50.0%
Ga
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.4131
eV/atom
Corrected total energy
-31.5730
eV
Raw total energy
-31.5730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
2.5619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_157_spg9

Decomposition

ZrZn2Ga

Computed at

2025-03-24 13:34:16

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: agm087898331).

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 agm087898331
data_agm087898331
_cell_length_a     4.08605
_cell_length_b     4.08605
_cell_length_c     8.05610
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       134.50315
_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
  Zr1 Zr 0.50000 0.50000 0.25000 1.00000
  Zr2 Zr 0.50000 0.50000 0.75000 1.00000
  Zn1 Zn 0.00000 0.00000 0.25000 1.00000
  Zn2 Zn 0.00000 0.00000 0.75000 1.00000
  Zn3 Zn 0.50000 0.00000 0.00000 1.00000
  Zn4 Zn 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.50000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
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