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TcMoIr

Alexandria ALEX

Alex-ID: agm002102000 · Space group: C2/m (#12)

Basic Information

Formula
TcMoIr
Alex-ID
agm002102000
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.45
ų
Cell a
5.5256
Å
Cell b
3.8994
Å
Cell c
8.7885
Å
α angle
90.00
°
β angle
108.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcMoIr
Tc
4.00 · 33.3%
Mo
4.00 · 33.3%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1354
eV/atom
Formation energy
-0.1037
eV/atom
Corrected total energy
-121.4765
eV
Raw total energy
-121.4765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
11.8933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2904_spg8

Decomposition

MoIr Tc3Ir Mo

Computed at

2021-11-11 10:46:45.463155

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: agm002102000).

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 agm002102000
data_agm002102000
_cell_length_a     5.52556
_cell_length_b     3.89942
_cell_length_c     8.78845
_cell_angle_alpha  90.00000
_cell_angle_beta   108.61977
_cell_angle_gamma  90.00000
_cell_volume       179.44887
_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
  Tc1 Tc 0.66407 0.00000 0.32863 1.00000
  Tc2 Tc 0.33593 0.00000 0.67137 1.00000
  Tc3 Tc 0.66407 0.50000 0.82863 1.00000
  Tc4 Tc 0.33593 0.50000 0.17137 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  Mo2 Mo 0.50000 0.00000 0.00000 1.00000
  Mo3 Mo 0.00000 0.00000 0.00000 1.00000
  Mo4 Mo 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.16556 0.00000 0.33328 1.00000
  Ir2 Ir 0.83444 0.00000 0.66672 1.00000
  Ir3 Ir 0.16556 0.50000 0.83328 1.00000
  Ir4 Ir 0.83444 0.50000 0.16672 1.00000
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