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TcIrRh4

Alexandria ALEX

Alex-ID: agm003736611 · Space group: Cmc2_1 (#36)

Basic Information

Formula
TcIrRh4
Alex-ID
agm003736611
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
171.33
ų
Cell a
2.7295
Å
Cell b
7.2248
Å
Cell c
8.8474
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcIrRh4
Tc
2.00 · 16.7%
Ir
2.00 · 16.7%
Rh
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
-0.0761
eV/atom
Corrected total energy
-98.1784
eV
Raw total energy
-98.1784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
11.3431
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1141_spg36

Decomposition

TcRh8 TcIr2

Computed at

2022-04-19 06:09:30.456677

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: agm003736611).

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 agm003736611
data_agm003736611
_cell_length_a     2.72946
_cell_length_b     7.22481
_cell_length_c     8.84741
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.88828
_cell_volume       171.32838
_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 0.66552 0.33103 0.76950 1.00000
  Tc2 Tc 0.33448 0.66897 0.26950 1.00000
  Ir1 Ir 0.77717 0.55434 0.51652 1.00000
  Ir2 Ir 0.22283 0.44566 0.01652 1.00000
  Rh1 Rh 0.99626 0.99252 0.26984 1.00000
  Rh2 Rh 0.00374 0.00748 0.76984 1.00000
  Rh3 Rh 0.88906 0.77812 0.01962 1.00000
  Rh4 Rh 0.11094 0.22188 0.51962 1.00000
  Rh5 Rh 0.67187 0.34374 0.26592 1.00000
  Rh6 Rh 0.32813 0.65626 0.76592 1.00000
  Rh7 Rh 0.44397 0.88794 0.51962 1.00000
  Rh8 Rh 0.55603 0.11206 0.01962 1.00000
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