Navigation

HEAS Data Platform · Materials Science Database

TcIrOs3

Alexandria ALEX

Alex-ID: agm005772233 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
TcIrOs3
Alex-ID
agm005772233
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
286.72
ų
Cell a
4.7737
Å
Cell b
7.0316
Å
Cell c
9.1397
Å
α angle
110.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcIrOs3
Tc
4.00 · 20.0%
Ir
4.00 · 20.0%
Os
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
-0.0789
eV/atom
Corrected total energy
-213.2434
eV
Raw total energy
-213.2434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
11.7885
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5023_spg14

Decomposition

TcIr Os

Computed at

2023-07-06 01:22:34.939976

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: agm005772233).

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 agm005772233
data_agm005772233
_cell_length_a     4.77375
_cell_length_b     7.03159
_cell_length_c     9.13974
_cell_angle_alpha  110.83966
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.72355
_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 0.16630 0.95077 0.59960 1.00000
  Tc2 Tc 0.66630 0.54923 0.90040 1.00000
  Tc3 Tc 0.83370 0.04923 0.40040 1.00000
  Tc4 Tc 0.33370 0.45077 0.09960 1.00000
  Ir1 Ir 0.66549 0.74953 0.49956 1.00000
  Ir2 Ir 0.33451 0.25047 0.50044 1.00000
  Ir3 Ir 0.83451 0.24953 0.99956 1.00000
  Ir4 Ir 0.16549 0.75047 0.00044 1.00000
  Os1 Os 0.83419 0.45286 0.60269 1.00000
  Os2 Os 0.66581 0.95286 0.10269 1.00000
  Os3 Os 0.33108 0.64837 0.69980 1.00000
  Os4 Os 0.83108 0.85163 0.80020 1.00000
  Os5 Os 0.66892 0.35163 0.30020 1.00000
  Os6 Os 0.16581 0.54714 0.39731 1.00000
  Os7 Os 0.16756 0.34863 0.79997 1.00000
  Os8 Os 0.83244 0.65137 0.20003 1.00000
  Os9 Os 0.33419 0.04714 0.89731 1.00000
  Os10 Os 0.16892 0.14837 0.19980 1.00000
  Os11 Os 0.33244 0.84863 0.29997 1.00000
  Os12 Os 0.66756 0.15137 0.70003 1.00000
Get direct link