Navigation

HEAS Data Platform · Materials Science Database

Tc5Os4

Alexandria ALEX

Alex-ID: agm005504435 · Space group: I4/mmm (#139)

Basic Information

Formula
Tc5Os4
Alex-ID
agm005504435
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
130.51
ų
Cell a
6.1240
Å
Cell b
6.1240
Å
Cell c
6.1240
Å
α angle
95.71
°
β angle
95.71
°
γ angle
143.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc5Os4
Tc
5.00 · 55.6%
Os
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1539
eV/atom
Formation energy
0.0713
eV/atom
Corrected total energy
-96.1071
eV
Raw total energy
-96.1071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

Tc2Os TcOs

Computed at

2023-03-19 15:44:14.195083

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: agm005504435).

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 agm005504435
data_agm005504435
_cell_length_a     6.12397
_cell_length_b     6.12397
_cell_length_c     6.12397
_cell_angle_alpha  95.71493
_cell_angle_beta   95.71493
_cell_angle_gamma  143.21056
_cell_volume       130.51428
_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 0.00000 0.00000 1.00000
  Tc2 Tc 0.33202 0.33202 0.66403 1.00000
  Tc3 Tc 0.66798 0.66798 0.33597 1.00000
  Tc4 Tc 0.66798 0.33202 0.00000 1.00000
  Tc5 Tc 0.33202 0.66798 0.00000 1.00000
  Os1 Os 0.33528 0.00000 0.33528 1.00000
  Os2 Os 0.66472 0.00000 0.66472 1.00000
  Os3 Os 0.00000 0.33528 0.33528 1.00000
  Os4 Os 0.00000 0.66472 0.66472 1.00000
Get direct link