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Tc2Ir4Rh5

Alexandria ALEX

Alex-ID: agm005677416 · Space group: P2/m (#10)

Basic Information

Formula
Tc2Ir4Rh5
Alex-ID
agm005677416
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
162.17
ų
Cell a
2.7184
Å
Cell b
6.7987
Å
Cell c
8.8036
Å
α angle
85.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Ir4Rh5
Tc
2.00 · 18.2%
Ir
4.00 · 36.4%
Rh
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1717
eV/atom
Formation energy
0.0462
eV/atom
Corrected total energy
-92.4245
eV
Raw total energy
-92.4245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_140_spg10

Decomposition

IrRh6 TcRh8 TcIr2

Computed at

2023-06-22 16:32:40.277827

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: agm005677416).

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 agm005677416
data_agm005677416
_cell_length_a     2.71841
_cell_length_b     6.79867
_cell_length_c     8.80355
_cell_angle_alpha  85.34184
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.16608
_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 0.93555 0.63587 1.00000
  Tc2 Tc 0.00000 0.06445 0.36413 1.00000
  Ir1 Ir 0.50000 0.27247 0.56594 1.00000
  Ir2 Ir 0.50000 0.81618 0.88713 1.00000
  Ir3 Ir 0.50000 0.72753 0.43406 1.00000
  Ir4 Ir 0.50000 0.18382 0.11287 1.00000
  Rh1 Rh 0.00000 0.43656 0.30264 1.00000
  Rh2 Rh 0.00000 0.82598 0.15600 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
  Rh4 Rh 0.00000 0.17402 0.84400 1.00000
  Rh5 Rh 0.00000 0.56344 0.69736 1.00000
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