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Tc4Os3Ru2

Alexandria ALEX

Alex-ID: agm005686144 · Space group: C2/c (#15)

Basic Information

Formula
Tc4Os3Ru2
Alex-ID
agm005686144
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
265.47
ų
Cell a
4.7035
Å
Cell b
7.6991
Å
Cell c
7.6991
Å
α angle
74.57
°
β angle
82.87
°
γ angle
82.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc4Os3Ru2
Tc
8.00 · 44.4%
Os
6.00 · 33.3%
Ru
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2754
eV/atom
Formation energy
0.1956
eV/atom
Corrected total energy
-183.8888
eV
Raw total energy
-183.8888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
17.7545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_422_spg15

Decomposition

Tc2OsRu TcOs TcRu3

Computed at

2023-06-29 03:54:50.532466

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: agm005686144).

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 agm005686144
data_agm005686144
_cell_length_a     4.70355
_cell_length_b     7.69913
_cell_length_c     7.69913
_cell_angle_alpha  74.56990
_cell_angle_beta   82.86597
_cell_angle_gamma  82.86598
_cell_volume       265.46662
_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 0.51150 0.09879 0.80302 1.00000
  Tc2 Tc 0.98850 0.19698 0.90121 1.00000
  Tc3 Tc 0.48850 0.90121 0.19698 1.00000
  Tc4 Tc 0.01150 0.80302 0.09879 1.00000
  Tc5 Tc 0.65767 0.86335 0.57055 1.00000
  Tc6 Tc 0.84233 0.42945 0.13665 1.00000
  Tc7 Tc 0.34233 0.13665 0.42945 1.00000
  Tc8 Tc 0.15767 0.57055 0.86335 1.00000
  Os1 Os 0.07540 0.92113 0.74981 1.00000
  Os2 Os 0.42460 0.25019 0.07887 1.00000
  Os3 Os 0.92460 0.07887 0.25019 1.00000
  Os4 Os 0.57540 0.74981 0.92113 1.00000
  Os5 Os 0.25000 0.41059 0.58941 1.00000
  Os6 Os 0.75000 0.58942 0.41059 1.00000
  Ru1 Ru 0.17565 0.76202 0.47056 1.00000
  Ru2 Ru 0.32435 0.52944 0.23798 1.00000
  Ru3 Ru 0.82435 0.23798 0.52944 1.00000
  Ru4 Ru 0.67565 0.47056 0.76202 1.00000
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