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Tc3(IrRh3)4

Alexandria ALEX

Alex-ID: agm003377044 · Space group: Im-3 (#204)

Basic Information

Formula
Tc3(IrRh3)4
Alex-ID
agm003377044
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
395.10
ų
Cell a
8.0065
Å
Cell b
8.0065
Å
Cell c
8.0065
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc3(IrRh3)4
Tc
3.00 · 15.8%
Ir
4.00 · 21.1%
Rh
12.00 · 63.2%

Energy & Stability

Energy above hull
0.8599
eV/atom
Formation energy
0.7578
eV/atom
Corrected total energy
-140.3618
eV
Raw total energy
-140.3618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.3951
Total magnetisation
3.4372
μB

Additional Information

Prototype ID

A3B4C12_66_spg204

Decomposition

IrRh6 TcRh8 TcIr2

Computed at

2022-02-09 01:03:12.393683

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: agm003377044).

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 agm003377044
data_agm003377044
_cell_length_a     8.00653
_cell_length_b     8.00653
_cell_length_c     8.00653
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       395.10305
_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 0.00000 0.50000 1.00000
  Tc2 Tc 0.50000 0.50000 0.00000 1.00000
  Tc3 Tc 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Ir3 Ir 0.50000 0.00000 0.00000 1.00000
  Ir4 Ir 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.64046 0.37615 0.73569 1.00000
  Rh2 Rh 0.35954 0.62385 0.26431 1.00000
  Rh3 Rh 0.35954 0.09524 0.73569 1.00000
  Rh4 Rh 0.37615 0.73569 0.64046 1.00000
  Rh5 Rh 0.73569 0.35955 0.09524 1.00000
  Rh6 Rh 0.26431 0.35954 0.62385 1.00000
  Rh7 Rh 0.09524 0.73569 0.35954 1.00000
  Rh8 Rh 0.26431 0.64045 0.90476 1.00000
  Rh9 Rh 0.64046 0.90476 0.26431 1.00000
  Rh10 Rh 0.62385 0.26431 0.35954 1.00000
  Rh11 Rh 0.73569 0.64046 0.37615 1.00000
  Rh12 Rh 0.90476 0.26431 0.64046 1.00000
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