Navigation

HEAS Data Platform · Materials Science Database

Tc2Ir4Os3

Alexandria ALEX

Alex-ID: agm005686923 · Space group: P-1 (#2)

Basic Information

Formula
Tc2Ir4Os3
Alex-ID
agm005686923
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
259.09
ų
Cell a
4.7824
Å
Cell b
7.0370
Å
Cell c
8.4975
Å
α angle
71.45
°
β angle
73.77
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Ir4Os3
Tc
4.00 · 22.2%
Ir
8.00 · 44.4%
Os
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
-0.0999
eV/atom
Corrected total energy
-181.5295
eV
Raw total energy
-181.5295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
14.7003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_842_spg2

Decomposition

TcIr2 Os

Computed at

2023-06-29 03:00:18.103626

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: agm005686923).

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 agm005686923
data_agm005686923
_cell_length_a     4.78239
_cell_length_b     7.03698
_cell_length_c     8.49751
_cell_angle_alpha  71.44926
_cell_angle_beta   73.77128
_cell_angle_gamma  89.94516
_cell_volume       259.09206
_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 0.61145 0.86158 0.61142 1.00000
  Tc2 Tc 0.83301 0.41539 0.16552 1.00000
  Tc3 Tc 0.38855 0.13842 0.38858 1.00000
  Tc4 Tc 0.16699 0.58461 0.83448 1.00000
  Ir1 Ir 0.50049 0.08163 0.83310 1.00000
  Ir2 Ir 0.94602 0.19760 0.94252 1.00000
  Ir3 Ir 0.49951 0.91837 0.16690 1.00000
  Ir4 Ir 0.05398 0.80240 0.05748 1.00000
  Ir5 Ir 0.16708 0.75023 0.50039 1.00000
  Ir6 Ir 0.27856 0.52437 0.27944 1.00000
  Ir7 Ir 0.83292 0.24977 0.49961 1.00000
  Ir8 Ir 0.72144 0.47563 0.72056 1.00000
  Os1 Os 0.05642 0.96954 0.72201 1.00000
  Os2 Os 0.38835 0.30769 0.05683 1.00000
  Os3 Os 0.94358 0.03046 0.27799 1.00000
  Os4 Os 0.61165 0.69231 0.94317 1.00000
  Os5 Os 0.28033 0.36038 0.61078 1.00000
  Os6 Os 0.71967 0.63962 0.38922 1.00000
Get direct link