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Mn(TcIr)2

Alexandria ALEX

Alex-ID: agm002997641 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Mn(TcIr)2
Alex-ID
agm002997641
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
155.45
ų
Cell a
7.5259
Å
Cell b
7.5259
Å
Cell c
2.7446
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(TcIr)2
Ir
4.00 · 40.0%
Tc
4.00 · 40.0%
Mn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3726
eV/atom
Formation energy
0.1196
eV/atom
Corrected total energy
-94.0515
eV
Raw total energy
-94.0514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7888
Total magnetisation
6.4093
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Mn5Ir3 Tc3Ir TcIr

Computed at

2017-07-14 06:26:10

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: agm002997641).

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 agm002997641
data_agm002997641
_cell_length_a     7.52587
_cell_length_b     7.52587
_cell_length_c     2.74458
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       155.44959
_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
  Ir1 Ir 0.37593 0.87593 0.00000 1.00000
  Ir2 Ir 0.87593 0.62407 0.00000 1.00000
  Ir3 Ir 0.62407 0.12407 0.00000 1.00000
  Ir4 Ir 0.12407 0.37593 0.00000 1.00000
  Tc1 Tc 0.17247 0.67247 0.50000 1.00000
  Tc2 Tc 0.67247 0.82753 0.50000 1.00000
  Tc3 Tc 0.82753 0.32753 0.50000 1.00000
  Tc4 Tc 0.32753 0.17247 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
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