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Re3(TcOs2)2

Alexandria ALEX

Alex-ID: agm005650107 · Space group: C2/c (#15)

Basic Information

Formula
Re3(TcOs2)2
Alex-ID
agm005650107
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
272.43
ų
Cell a
4.8853
Å
Cell b
7.5929
Å
Cell c
7.5929
Å
α angle
77.05
°
β angle
84.52
°
γ angle
84.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re3(TcOs2)2
Re
6.00 · 33.3%
Tc
4.00 · 22.2%
Os
8.00 · 44.4%

Energy & Stability

Energy above hull
0.3178
eV/atom
Formation energy
0.2301
eV/atom
Corrected total energy
-201.8483
eV
Raw total energy
-201.8483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
13.2090
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_283_spg15

Decomposition

ReTcOs2 Tc2Os Re5Os3

Computed at

2023-06-29 03:25:59.224306

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: agm005650107).

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 agm005650107
data_agm005650107
_cell_length_a     4.88526
_cell_length_b     7.59292
_cell_length_c     7.59292
_cell_angle_alpha  77.04712
_cell_angle_beta   84.51858
_cell_angle_gamma  84.51857
_cell_volume       272.42699
_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
  Re1 Re 0.92508 0.96117 0.84147 1.00000
  Re2 Re 0.57492 0.15853 0.03883 1.00000
  Re3 Re 0.07492 0.03883 0.15853 1.00000
  Re4 Re 0.42508 0.84147 0.96117 1.00000
  Re5 Re 0.25000 0.50757 0.49243 1.00000
  Re6 Re 0.75000 0.49243 0.50757 1.00000
  Tc1 Tc 0.40492 0.86333 0.63066 1.00000
  Tc2 Tc 0.09508 0.36934 0.13667 1.00000
  Tc3 Tc 0.59508 0.13667 0.36934 1.00000
  Tc4 Tc 0.90492 0.63066 0.86333 1.00000
  Os1 Os 0.51013 0.19779 0.69434 1.00000
  Os2 Os 0.98987 0.30566 0.80221 1.00000
  Os3 Os 0.48987 0.80221 0.30566 1.00000
  Os4 Os 0.01013 0.69434 0.19779 1.00000
  Os5 Os 0.93668 0.83981 0.48540 1.00000
  Os6 Os 0.56332 0.51460 0.16019 1.00000
  Os7 Os 0.06332 0.16019 0.51460 1.00000
  Os8 Os 0.43668 0.48540 0.83981 1.00000
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