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HEAS Data Platform · Materials Science Database

MgTaGa2Ni

Alexandria ALEX

Alex-ID: agm001580321 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
MgTaGa2Ni
Alex-ID
agm001580321
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
88.95
ų
Cell a
4.4504
Å
Cell b
4.4913
Å
Cell c
4.4504
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTaGa2Ni
Ni
1.00 · 20.0%
Mg
1.00 · 20.0%
Ga
2.00 · 40.0%
Ta
1.00 · 20.0%

Energy & Stability

Energy above hull
0.8268
eV/atom
Formation energy
0.4937
eV/atom
Corrected total energy
-22.8213
eV
Raw total energy
-22.8213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3471
Total magnetisation
0.7851
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

MgGaNi Mg2Ga3Ni2 Ta3Ga2

Computed at

2016-11-15 13:00:02

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: agm001580321).

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 agm001580321
data_agm001580321
_cell_length_a     4.45036
_cell_length_b     4.49134
_cell_length_c     4.45036
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       88.95421
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.00000 1.00000
  Ta1 Ta 0.50000 0.50000 0.50000 1.00000
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