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TcMoIr

Alexandria ALEX

Alex-ID: agm002102001 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
TcMoIr
Alex-ID
agm002102001
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.60
ų
Cell a
4.7933
Å
Cell b
8.3258
Å
Cell c
4.7776
Å
α angle
90.00
°
β angle
109.61
°
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
0.1524
eV/atom
Formation energy
-0.0866
eV/atom
Corrected total energy
-121.2719
eV
Raw total energy
-121.2719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
13.1346
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2714_spg12

Decomposition

MoIr Tc3Ir Mo

Computed at

2021-11-11 10:47:34.013640

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: agm002102001).

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 agm002102001
data_agm002102001
_cell_length_a     4.79332
_cell_length_b     8.32579
_cell_length_c     4.77756
_cell_angle_alpha  90.00000
_cell_angle_beta   109.61110
_cell_angle_gamma  90.00000
_cell_volume       179.60394
_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 0.50000 0.17137 0.50000 1.00000
  Tc2 Tc 0.50000 0.82863 0.50000 1.00000
  Tc3 Tc 0.50000 0.67137 0.00000 1.00000
  Tc4 Tc 0.50000 0.32863 0.00000 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 0.50000 0.00000 1.00000
  Mo4 Mo 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.16853 0.00000 1.00000
  Ir2 Ir 0.00000 0.83147 0.00000 1.00000
  Ir3 Ir 0.00000 0.66853 0.50000 1.00000
  Ir4 Ir 0.00000 0.33147 0.50000 1.00000
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