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Re7(TcW)2

Alexandria ALEX

Alex-ID: agm005569760 · Space group: C2/m (#12)

Basic Information

Formula
Re7(TcW)2
Alex-ID
agm005569760
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.51
ų
Cell a
8.3600
Å
Cell b
5.1369
Å
Cell c
5.1369
Å
α angle
64.79
°
β angle
77.12
°
γ angle
77.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re7(TcW)2
Re
7.00 · 63.6%
Tc
2.00 · 18.2%
W
2.00 · 18.2%

Energy & Stability

Energy above hull
0.8256
eV/atom
Formation energy
0.8206
eV/atom
Corrected total energy
-124.7484
eV
Raw total energy
-124.7484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_1052_spg12

Decomposition

Re4Tc ReTc W

Computed at

2023-06-05 04:42:12.849013

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: agm005569760).

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 agm005569760
data_agm005569760
_cell_length_a     8.35998
_cell_length_b     5.13694
_cell_length_c     5.13694
_cell_angle_alpha  64.78959
_cell_angle_beta   77.12117
_cell_angle_gamma  77.12117
_cell_volume       192.51247
_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 0.72371 0.09951 0.57543 1.00000
  Re2 Re 0.72372 0.57543 0.09950 1.00000
  Re3 Re 0.99571 0.77068 0.77068 1.00000
  Re4 Re 0.50000 0.99998 0.00002 1.00000
  Re5 Re 0.00429 0.22932 0.22932 1.00000
  Re6 Re 0.27629 0.42457 0.90049 1.00000
  Re7 Re 0.27628 0.90050 0.42457 1.00000
  Tc1 Tc 1.00000 0.28006 0.71994 1.00000
  Tc2 Tc 0.00000 0.71994 0.28006 1.00000
  W1 W 0.56268 0.65054 0.65053 1.00000
  W2 W 0.43732 0.34947 0.34946 1.00000
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