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Re4Tc2Os3

Alexandria ALEX

Alex-ID: agm005658386 · Space group: P-1 (#2)

Basic Information

Formula
Re4Tc2Os3
Alex-ID
agm005658386
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
272.02
ų
Cell a
4.9581
Å
Cell b
9.0444
Å
Cell c
6.8926
Å
α angle
110.10
°
β angle
96.97
°
γ angle
105.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re4Tc2Os3
Re
8.00 · 44.4%
Tc
4.00 · 22.2%
Os
6.00 · 33.3%

Energy & Stability

Energy above hull
0.2755
eV/atom
Formation energy
0.1983
eV/atom
Corrected total energy
-204.8573
eV
Raw total energy
-204.8573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
15.6753
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

A2B3C4_1346_spg2

Decomposition

Tc2Os Re5Os3 Re5Os2

Computed at

2023-06-29 04:27:38.559066

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: agm005658386).

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 agm005658386
data_agm005658386
_cell_length_a     4.95814
_cell_length_b     9.04437
_cell_length_c     6.89257
_cell_angle_alpha  110.09838
_cell_angle_beta   96.97475
_cell_angle_gamma  105.39317
_cell_volume       272.02285
_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 0.51213 0.16276 0.01497 1.00000
  Re2 Re 0.94761 0.94688 0.80411 1.00000
  Re3 Re 0.48787 0.83724 0.98503 1.00000
  Re4 Re 0.05239 0.05312 0.19589 1.00000
  Re5 Re 0.96866 0.33806 0.42205 1.00000
  Re6 Re 0.52442 0.65363 0.56702 1.00000
  Re7 Re 0.03134 0.66194 0.57795 1.00000
  Re8 Re 0.47558 0.34637 0.43298 1.00000
  Tc1 Tc 0.68526 0.49733 0.17071 1.00000
  Tc2 Tc 0.85120 0.83430 0.35220 1.00000
  Tc3 Tc 0.31474 0.50267 0.82929 1.00000
  Tc4 Tc 0.14880 0.16570 0.64780 1.00000
  Os1 Os 0.11831 0.32335 0.05739 1.00000
  Os2 Os 0.43114 0.94255 0.63600 1.00000
  Os3 Os 0.88169 0.67665 0.94261 1.00000
  Os4 Os 0.56886 0.05745 0.36400 1.00000
  Os5 Os 0.72283 0.33007 0.77998 1.00000
  Os6 Os 0.27717 0.66993 0.22002 1.00000
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