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TcIrRh4

Alexandria ALEX

Alex-ID: agm090542834 · Space group: Cmmm (#65)

Basic Information

Formula
TcIrRh4
Alex-ID
agm090542834
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
85.59
ų
Cell a
6.0894
Å
Cell b
6.0894
Å
Cell c
3.8505
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcIrRh4
Tc
1.00 · 16.7%
Ir
1.00 · 16.7%
Rh
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.0930
eV/atom
Corrected total energy
-49.1905
eV
Raw total energy
-49.1905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
5.9293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1256_spg71

Decomposition

TcRh8 TcIr2

Computed at

2025-04-16 20:15:11

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: agm090542834).

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 agm090542834
data_agm090542834
_cell_length_a     6.08938
_cell_length_b     6.08938
_cell_length_c     3.85045
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.16781
_cell_volume       85.59101
_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 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.83588 0.16412 0.00000 1.00000
  Rh2 Rh 0.66152 0.33848 0.50000 1.00000
  Rh3 Rh 0.33848 0.66152 0.50000 1.00000
  Rh4 Rh 0.16412 0.83588 0.00000 1.00000
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