Navigation

HEAS Data Platform · Materials Science Database

Re3(TcRu)4

Alexandria ALEX

Alex-ID: agm005709160 · Space group: Immm (#71)

Basic Information

Formula
Re3(TcRu)4
Alex-ID
agm005709160
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
159.22
ų
Cell a
2.7279
Å
Cell b
3.8749
Å
Cell c
15.2493
Å
α angle
97.37
°
β angle
95.07
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re3(TcRu)4
Re
3.00 · 27.3%
Tc
4.00 · 36.4%
Ru
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1296
eV/atom
Formation energy
0.0631
eV/atom
Corrected total energy
-115.2176
eV
Raw total energy
-115.2176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3034
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

ReTcRu2 ReTcRu Tc5Ru2

Computed at

2023-07-02 02:00:38.282283

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: agm005709160).

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 agm005709160
data_agm005709160
_cell_length_a     2.72790
_cell_length_b     3.87486
_cell_length_c     15.24931
_cell_angle_alpha  97.36539
_cell_angle_beta   95.06779
_cell_angle_gamma  90.10156
_cell_volume       159.21975
_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 0.63637 0.63581 0.27232 1.00000
  Re2 Re 0.36361 0.36422 0.72768 1.00000
  Re3 Re 0.00001 0.00001 0.00001 1.00000
  Tc1 Tc 0.54515 0.54503 0.09119 1.00000
  Tc2 Tc 0.45486 0.45500 0.90883 1.00000
  Tc3 Tc 0.81723 0.81696 0.63387 1.00000
  Tc4 Tc 0.18272 0.18306 0.36612 1.00000
  Ru1 Ru 0.09157 0.09164 0.18323 1.00000
  Ru2 Ru 0.27349 0.27385 0.54640 1.00000
  Ru3 Ru 0.72643 0.72617 0.45357 1.00000
  Ru4 Ru 0.90843 0.90839 0.81678 1.00000
Get direct link