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Re4Tc2Ir3

Alexandria ALEX

Alex-ID: agm005665632 · Space group: C2/c (#15)

Basic Information

Formula
Re4Tc2Ir3
Alex-ID
agm005665632
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
271.86
ų
Cell a
4.6781
Å
Cell b
7.8622
Å
Cell c
7.8614
Å
α angle
72.41
°
β angle
82.38
°
γ angle
82.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re4Tc2Ir3
Re
8.00 · 44.4%
Tc
4.00 · 22.2%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.2990
eV/atom
Formation energy
0.0602
eV/atom
Corrected total energy
-193.1317
eV
Raw total energy
-193.1317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
16.7436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

ReTcIr2 Re3Ir Tc3Ir

Computed at

2023-06-29 03:21:09.116384

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: agm005665632).

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 agm005665632
data_agm005665632
_cell_length_a     4.67809
_cell_length_b     7.86220
_cell_length_c     7.86136
_cell_angle_alpha  72.40804
_cell_angle_beta   82.37708
_cell_angle_gamma  82.36637
_cell_volume       271.86428
_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 0.52899 0.03847 0.83252 1.00000
  Re2 Re 0.97105 0.16747 0.96152 1.00000
  Re3 Re 0.47101 0.96153 0.16748 1.00000
  Re4 Re 0.02895 0.83253 0.03848 1.00000
  Re5 Re 0.20988 0.71413 0.49270 1.00000
  Re6 Re 0.29016 0.50729 0.28586 1.00000
  Re7 Re 0.79012 0.28587 0.50730 1.00000
  Re8 Re 0.70984 0.49271 0.71414 1.00000
  Tc1 Tc 0.62662 0.82811 0.62868 1.00000
  Tc2 Tc 0.87341 0.37131 0.17189 1.00000
  Tc3 Tc 0.37338 0.17189 0.37132 1.00000
  Tc4 Tc 0.12659 0.62869 0.82811 1.00000
  Ir1 Ir 0.08563 0.99553 0.67302 1.00000
  Ir2 Ir 0.41439 0.32697 0.00447 1.00000
  Ir3 Ir 0.91437 0.00447 0.32698 1.00000
  Ir4 Ir 0.58561 0.67303 0.99553 1.00000
  Ir5 Ir 0.24999 0.34576 0.65424 1.00000
  Ir6 Ir 0.75001 0.65424 0.34576 1.00000
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