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Tc3(IrOs2)2

Alexandria ALEX

Alex-ID: agm005686948 · Space group: P-1 (#2)

Basic Information

Formula
Tc3(IrOs2)2
Alex-ID
agm005686948
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
258.54
ų
Cell a
4.7845
Å
Cell b
8.5005
Å
Cell c
7.0236
Å
α angle
71.46
°
β angle
90.03
°
γ angle
73.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc3(IrOs2)2
Tc
6.00 · 33.3%
Ir
4.00 · 22.2%
Os
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0376
eV/atom
Formation energy
-0.1228
eV/atom
Corrected total energy
-189.6876
eV
Raw total energy
-189.6876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0290
eV
DOS at Fermi level
13.4865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_842_spg2

Decomposition

TcOs5 TcOs3 TcIr

Computed at

2023-06-29 03:14:04.855279

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: agm005686948).

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 agm005686948
data_agm005686948
_cell_length_a     4.78455
_cell_length_b     8.50053
_cell_length_c     7.02359
_cell_angle_alpha  71.45895
_cell_angle_beta   90.02870
_cell_angle_gamma  73.60929
_cell_volume       258.54284
_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 0.11216 0.94364 0.69399 1.00000
  Tc2 Tc 0.44435 0.27760 0.03026 1.00000
  Tc3 Tc 0.88784 0.05636 0.30601 1.00000
  Tc4 Tc 0.55565 0.72240 0.96974 1.00000
  Tc5 Tc 0.22146 0.38770 0.64164 1.00000
  Tc6 Tc 0.77854 0.61230 0.35836 1.00000
  Ir1 Ir 0.22191 0.72263 0.47292 1.00000
  Ir2 Ir 0.33239 0.50137 0.24824 1.00000
  Ir3 Ir 0.77809 0.27737 0.52708 1.00000
  Ir4 Ir 0.66761 0.49863 0.75176 1.00000
  Os1 Os 0.55731 0.05335 0.80845 1.00000
  Os2 Os 0.00095 0.16574 0.91686 1.00000
  Os3 Os 0.44269 0.94665 0.19155 1.00000
  Os4 Os 0.99905 0.83426 0.08314 1.00000
  Os5 Os 0.66819 0.83540 0.58157 1.00000
  Os6 Os 0.89186 0.38711 0.13908 1.00000
  Os7 Os 0.33181 0.16460 0.41843 1.00000
  Os8 Os 0.10814 0.61289 0.86092 1.00000
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