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Tc2Ir2Rh

Alexandria ALEX

Alex-ID: agm005963815 · Space group: P2_1/m (#11)

Basic Information

Formula
Tc2Ir2Rh
Alex-ID
agm005963815
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
143.71
ų
Cell a
4.3694
Å
Cell b
4.7855
Å
Cell c
7.2799
Å
α angle
109.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Ir2Rh
Tc
4.00 · 40.0%
Ir
4.00 · 40.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-0.1996
eV/atom
Corrected total energy
-93.6066
eV
Raw total energy
-93.6066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
7.4693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1269_spg8

Decomposition

TcRh8 TcIr2 TcIr

Computed at

2023-08-04 11:33:12.091033

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: agm005963815).

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 agm005963815
data_agm005963815
_cell_length_a     4.36939
_cell_length_b     4.78552
_cell_length_c     7.27988
_cell_angle_alpha  109.25177
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       143.70826
_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 0.75000 0.83519 0.99939 1.00000
  Tc2 Tc 0.25000 0.96583 0.60062 1.00000
  Tc3 Tc 0.75000 0.03417 0.39938 1.00000
  Tc4 Tc 0.25000 0.16481 0.00061 1.00000
  Ir1 Ir 0.25000 0.36635 0.40346 1.00000
  Ir2 Ir 0.75000 0.43115 0.20036 1.00000
  Ir3 Ir 0.75000 0.63365 0.59654 1.00000
  Ir4 Ir 0.25000 0.56885 0.79964 1.00000
  Rh1 Rh 0.25000 0.76261 0.19499 1.00000
  Rh2 Rh 0.75000 0.23739 0.80501 1.00000
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