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Mg2TaGa

Alexandria ALEX

Alex-ID: agm002851682 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Mg2TaGa
Alex-ID
agm002851682
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
157.69
ų
Cell a
7.6036
Å
Cell b
7.6036
Å
Cell c
6.0288
Å
α angle
50.91
°
β angle
50.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2TaGa
Mg
4.00 · 50.0%
Ga
2.00 · 25.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6509
eV/atom
Formation energy
0.4970
eV/atom
Corrected total energy
-32.1659
eV
Raw total energy
-32.1659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Mg5Ga2 Ta3Ga2 Mg

Computed at

2017-01-04 14:29:57

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: agm002851682).

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 agm002851682
data_agm002851682
_cell_length_a     7.60359
_cell_length_b     7.60359
_cell_length_c     6.02882
_cell_angle_alpha  50.90534
_cell_angle_beta   50.90534
_cell_angle_gamma  90.00000
_cell_volume       157.69037
_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 0.59429 0.12500 0.25000 1.00000
  Mg2 Mg 0.15571 0.62500 0.25000 1.00000
  Mg3 Mg 0.37500 0.40571 0.75000 1.00000
  Mg4 Mg 0.87500 0.84429 0.75000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.25000 0.75000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
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