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Re3Tc4

Alexandria ALEX

Alex-ID: agm005486462 · Space group: P6/mmm (#191)

Basic Information

Formula
Re3Tc4
Alex-ID
agm005486462
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
107.30
ų
Cell a
5.0440
Å
Cell b
5.0440
Å
Cell c
4.8701
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re3Tc4
Re
3.00 · 42.9%
Tc
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1742
eV/atom
Formation energy
0.1682
eV/atom
Corrected total energy
-77.6309
eV
Raw total energy
-77.6309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5161
Total magnetisation
-0.0018
μB

Additional Information

Prototype ID

A3B4_20_spg191

Decomposition

ReTc3 ReTc

Computed at

2023-03-18 02:36:55.795871

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: agm005486462).

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 agm005486462
data_agm005486462
_cell_length_a     5.04401
_cell_length_b     5.04401
_cell_length_c     4.87006
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       107.30417
_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 0.00000 0.50000 0.00000 1.00000
  Re2 Re 0.50000 0.50000 0.00000 1.00000
  Re3 Re 0.50000 0.00000 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.26235 1.00000
  Tc2 Tc 0.00000 0.00000 0.73765 1.00000
  Tc3 Tc 0.66667 0.33333 0.50000 1.00000
  Tc4 Tc 0.33333 0.66667 0.50000 1.00000
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