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ReTc5B3

Alexandria ALEX

Alex-ID: agm005969961 · Space group: C2/m (#12)

Basic Information

Formula
ReTc5B3
Alex-ID
agm005969961
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.94
ų
Cell a
5.5189
Å
Cell b
5.5189
Å
Cell c
8.5535
Å
α angle
99.92
°
β angle
104.49
°
γ angle
110.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReTc5B3
Re
2.00 · 11.1%
Tc
10.00 · 55.6%
B
6.00 · 33.3%

Energy & Stability

Energy above hull
0.5287
eV/atom
Formation energy
0.2121
eV/atom
Corrected total energy
-164.8037
eV
Raw total energy
-164.8037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
12.7826
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_363_spg12

Decomposition

Tc7B3 Re3B ReB

Computed at

2023-07-31 18:20:20.686613

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: agm005969961).

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 agm005969961
data_agm005969961
_cell_length_a     5.51892
_cell_length_b     5.51893
_cell_length_c     8.55354
_cell_angle_alpha  99.91738
_cell_angle_beta   104.48795
_cell_angle_gamma  110.19992
_cell_volume       226.93858
_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 0.97628 0.73127 0.70755 1.00000
  Re2 Re 0.02372 0.26873 0.29245 1.00000
  Tc1 Tc 0.54993 0.31360 0.40880 1.00000
  Tc2 Tc 0.30710 0.30710 0.00002 1.00000
  Tc3 Tc 0.24557 0.74927 0.99485 1.00000
  Tc4 Tc 0.52239 0.77688 0.29926 1.00000
  Tc5 Tc 0.47761 0.22312 0.70074 1.00000
  Tc6 Tc 0.75443 0.25073 0.00515 1.00000
  Tc7 Tc 0.09521 0.85888 0.40881 1.00000
  Tc8 Tc 0.69290 0.69290 0.99999 1.00000
  Tc9 Tc 0.45007 0.68640 0.59120 1.00000
  Tc10 Tc 0.90479 0.14112 0.59119 1.00000
  B1 B 0.28491 0.49490 0.77983 1.00000
  B2 B 0.20476 0.99122 0.19598 1.00000
  B3 B 0.99999 1.00000 0.99999 1.00000
  B4 B 0.00000 0.50000 0.50000 1.00000
  B5 B 0.71509 0.50509 0.22017 1.00000
  B6 B 0.79524 0.00877 0.80402 1.00000
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