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ReTc2Os3

Alexandria ALEX

Alex-ID: agm005877986 · Space group: C2/m (#12)

Basic Information

Formula
ReTc2Os3
Alex-ID
agm005877986
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.64
ų
Cell a
4.3708
Å
Cell b
7.6614
Å
Cell c
6.6807
Å
α angle
60.96
°
β angle
70.91
°
γ angle
73.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReTc2Os3
Re
2.00 · 16.7%
Tc
4.00 · 33.3%
Os
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3857
eV/atom
Formation energy
0.2959
eV/atom
Corrected total energy
-130.1879
eV
Raw total energy
-130.1879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
9.8990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_846_spg12

Decomposition

ReTcOs2 TcOs

Computed at

2023-08-25 06:39:11.041470

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: agm005877986).

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 agm005877986
data_agm005877986
_cell_length_a     4.37075
_cell_length_b     7.66140
_cell_length_c     6.68065
_cell_angle_alpha  60.95878
_cell_angle_beta   70.90593
_cell_angle_gamma  73.42651
_cell_volume       182.64435
_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 0.11272 0.92654 0.84801 1.00000
  Re2 Re 0.88728 0.07346 0.15199 1.00000
  Tc1 Tc 0.47612 0.19829 0.84948 1.00000
  Tc2 Tc 0.52388 0.80171 0.15052 1.00000
  Tc3 Tc 0.18344 0.51943 0.11369 1.00000
  Tc4 Tc 0.81656 0.48057 0.88631 1.00000
  Os1 Os 0.72129 0.91352 0.64390 1.00000
  Os2 Os 0.04638 0.32330 0.58395 1.00000
  Os3 Os 0.33689 0.68234 0.64387 1.00000
  Os4 Os 0.66311 0.31766 0.35613 1.00000
  Os5 Os 0.95362 0.67670 0.41605 1.00000
  Os6 Os 0.27871 0.08648 0.35610 1.00000
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