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Mg2Ta2Co

Alexandria ALEX

Alex-ID: agm005409431 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg2Ta2Co
Alex-ID
agm005409431
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
102.75
ų
Cell a
8.1467
Å
Cell b
8.1467
Å
Cell c
8.1467
Å
α angle
154.14
°
β angle
154.14
°
γ angle
36.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Ta2Co
Mg
2.00 · 40.0%
Ta
2.00 · 40.0%
Co
1.00 · 20.0%

Energy & Stability

Energy above hull
1.0207
eV/atom
Formation energy
0.8737
eV/atom
Corrected total energy
-29.6496
eV
Raw total energy
-29.6496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3959
Total magnetisation
1.5637
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Ta2Co Mg

Computed at

2023-03-17 17:06:20.568270

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: agm005409431).

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 agm005409431
data_agm005409431
_cell_length_a     8.14671
_cell_length_b     8.14671
_cell_length_c     8.14671
_cell_angle_alpha  154.13623
_cell_angle_beta   154.13623
_cell_angle_gamma  36.90163
_cell_volume       102.74929
_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 0.58827 0.58827 0.00000 1.00000
  Mg2 Mg 0.41173 0.41173 0.00000 1.00000
  Ta1 Ta 0.25000 0.75000 0.50000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
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