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Re2Tc4Ir3

Alexandria ALEX

Alex-ID: agm005665702 · Space group: P-1 (#2)

Basic Information

Formula
Re2Tc4Ir3
Alex-ID
agm005665702
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
263.24
ų
Cell a
5.4944
Å
Cell b
6.7281
Å
Cell c
11.9670
Å
α angle
89.99
°
β angle
143.48
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2Tc4Ir3
Re
4.00 · 22.2%
Tc
8.00 · 44.4%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1582
eV/atom
Formation energy
-0.0813
eV/atom
Corrected total energy
-187.3489
eV
Raw total energy
-187.3489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0352
eV
DOS at Fermi level
18.1431
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1349_spg2

Decomposition

ReTcIr2 Re3Ir Tc3Ir

Computed at

2023-06-29 03:53:07.620720

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: agm005665702).

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 agm005665702
data_agm005665702
_cell_length_a     5.49438
_cell_length_b     6.72808
_cell_length_c     11.96697
_cell_angle_alpha  89.99251
_cell_angle_beta   143.48329
_cell_angle_gamma  90.07944
_cell_volume       263.24033
_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 0.30913 0.16261 0.38854 1.00000
  Re2 Re 0.07963 0.49897 0.83419 1.00000
  Re3 Re 0.69087 0.83739 0.61146 1.00000
  Re4 Re 0.92037 0.50103 0.16581 1.00000
  Tc1 Tc 0.36281 0.83210 0.27807 1.00000
  Tc2 Tc 0.02901 0.82920 0.94463 1.00000
  Tc3 Tc 0.63719 0.16790 0.72193 1.00000
  Tc4 Tc 0.97099 0.17080 0.05537 1.00000
  Tc5 Tc 0.79797 0.16485 0.38779 1.00000
  Tc6 Tc 0.59058 0.50350 0.83315 1.00000
  Tc7 Tc 0.20203 0.83515 0.61221 1.00000
  Tc8 Tc 0.40942 0.49650 0.16685 1.00000
  Ir1 Ir 0.86551 0.83616 0.27986 1.00000
  Ir2 Ir 0.52863 0.82793 0.94287 1.00000
  Ir3 Ir 0.13449 0.16384 0.72014 1.00000
  Ir4 Ir 0.47137 0.17207 0.05713 1.00000
  Ir5 Ir 0.25114 0.50179 0.50007 1.00000
  Ir6 Ir 0.74886 0.49821 0.49993 1.00000
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