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ReTcW

Alexandria ALEX

Alex-ID: agm005688425 · Space group: Fdd2 (#43)

Basic Information

Formula
ReTcW
Alex-ID
agm005688425
Elements
3
Sites
12
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
188.83
ų
Cell a
6.5001
Å
Cell b
6.5001
Å
Cell c
6.1033
Å
α angle
113.87
°
β angle
113.87
°
γ angle
103.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReTcW
Re
4.00 · 33.3%
Tc
4.00 · 33.3%
W
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3739
eV/atom
Formation energy
0.3694
eV/atom
Corrected total energy
-138.6359
eV
Raw total energy
-138.6359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
11.3837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7937_spg43

Decomposition

ReTc W

Computed at

2023-06-18 13:01:59.522152

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: agm005688425).

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 agm005688425
data_agm005688425
_cell_length_a     6.50008
_cell_length_b     6.50008
_cell_length_c     6.10332
_cell_angle_alpha  113.87402
_cell_angle_beta   113.87401
_cell_angle_gamma  103.88392
_cell_volume       188.82877
_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 0.92720 0.54947 0.24094 1.00000
  Re2 Re 0.93625 0.05853 0.25906 1.00000
  Re3 Re 0.79947 0.67720 0.74094 1.00000
  Re4 Re 0.30853 0.68625 0.75906 1.00000
  Tc1 Tc 0.27672 0.39770 0.26238 1.00000
  Tc2 Tc 0.64770 0.02672 0.76238 1.00000
  Tc3 Tc 0.26433 0.88532 0.23762 1.00000
  Tc4 Tc 0.13532 0.01433 0.73762 1.00000
  W1 W 0.98481 0.36100 0.77127 1.00000
  W2 W 0.61100 0.73481 0.27127 1.00000
  W3 W 0.58972 0.21354 0.22873 1.00000
  W4 W 0.46354 0.33972 0.72873 1.00000
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