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Mg2Zn5GaNi2

Alexandria ALEX

Alex-ID: agm005139992 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Mg2Zn5GaNi2
Alex-ID
agm005139992
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
311.50
ų
Cell a
3.9448
Å
Cell b
8.8862
Å
Cell c
8.8862
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Zn5GaNi2
Mg
4.00 · 20.0%
Zn
10.00 · 50.0%
Ga
2.00 · 10.0%
Ni
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1064
eV/atom
Formation energy
-0.1378
eV/atom
Corrected total energy
-51.1118
eV
Raw total energy
-51.1118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0213
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Mg4Zn7 Zn11Ni2 Mg2Zn3Ni Ga3Ni2

Computed at

2022-07-14 22:47:18.129496

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: agm005139992).

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 agm005139992
data_agm005139992
_cell_length_a     3.94480
_cell_length_b     8.88621
_cell_length_c     8.88621
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       311.50020
_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
  Mg1 Mg 0.00000 0.67768 0.17768 1.00000
  Mg2 Mg 0.00000 0.32232 0.82232 1.00000
  Mg3 Mg 0.00000 0.17768 0.32232 1.00000
  Mg4 Mg 0.00000 0.82232 0.67768 1.00000
  Zn1 Zn 0.50000 0.20937 0.07359 1.00000
  Zn2 Zn 0.50000 0.79063 0.92641 1.00000
  Zn3 Zn 0.50000 0.07359 0.79063 1.00000
  Zn4 Zn 0.50000 0.70937 0.42641 1.00000
  Zn5 Zn 0.50000 0.92641 0.20937 1.00000
  Zn6 Zn 0.50000 0.29063 0.57359 1.00000
  Zn7 Zn 0.50000 0.57359 0.70937 1.00000
  Zn8 Zn 0.50000 0.42641 0.29063 1.00000
  Zn9 Zn 0.50000 0.50000 0.00000 1.00000
  Zn10 Zn 0.50000 0.00000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.11310 0.61310 1.00000
  Ni2 Ni 0.00000 0.88690 0.38690 1.00000
  Ni3 Ni 0.00000 0.61310 0.88690 1.00000
  Ni4 Ni 0.00000 0.38690 0.11310 1.00000
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