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Mg2TcIr2

Alexandria ALEX

Alex-ID: agm005409115 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg2TcIr2
Alex-ID
agm005409115
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
93.21
ų
Cell a
7.8184
Å
Cell b
7.8184
Å
Cell c
7.8184
Å
α angle
153.77
°
β angle
153.77
°
γ angle
37.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2TcIr2
Mg
2.00 · 40.0%
Tc
1.00 · 20.0%
Ir
2.00 · 40.0%

Energy & Stability

Energy above hull
0.9341
eV/atom
Formation energy
0.6096
eV/atom
Corrected total energy
-28.2291
eV
Raw total energy
-28.2291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6667
Total magnetisation
2.7485
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Tc3Ir Mg3Ir MgIr

Computed at

2023-03-17 17:21:16.416010

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: agm005409115).

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 agm005409115
data_agm005409115
_cell_length_a     7.81839
_cell_length_b     7.81839
_cell_length_c     7.81839
_cell_angle_alpha  153.77154
_cell_angle_beta   153.77154
_cell_angle_gamma  37.43176
_cell_volume       93.20964
_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 0.60310 0.60310 0.00000 1.00000
  Mg2 Mg 0.39690 0.39690 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.25000 0.75000 0.50000 1.00000
  Ir2 Ir 0.75000 0.25000 0.50000 1.00000
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