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ReTcIr

Alexandria ALEX

Alex-ID: agm005609702 · Space group: Fdd2 (#43)

Basic Information

Formula
ReTcIr
Alex-ID
agm005609702
Elements
3
Sites
12
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
185.22
ų
Cell a
6.7740
Å
Cell b
6.0374
Å
Cell c
6.5287
Å
α angle
65.10
°
β angle
53.94
°
γ angle
60.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReTcIr
Re
4.00 · 33.3%
Tc
4.00 · 33.3%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.5875
eV/atom
Formation energy
0.3484
eV/atom
Corrected total energy
-122.5201
eV
Raw total energy
-122.5201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1012
eV
DOS at Fermi level
12.9945
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7937_spg43

Decomposition

ReTcIr2 Re3Ir Tc3Ir

Computed at

2023-06-20 15:24:27.577516

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: agm005609702).

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 agm005609702
data_agm005609702
_cell_length_a     6.77399
_cell_length_b     6.03735
_cell_length_c     6.52873
_cell_angle_alpha  65.10340
_cell_angle_beta   53.94285
_cell_angle_gamma  60.95375
_cell_volume       185.22109
_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 0.80360 0.97795 0.58977 1.00000
  Re2 Re 0.66023 0.62133 0.44640 1.00000
  Re3 Re 0.62867 0.58977 0.97795 1.00000
  Re4 Re 0.27205 0.44640 0.62133 1.00000
  Tc1 Tc 0.97858 0.29100 0.12938 1.00000
  Tc2 Tc 0.12062 0.64896 0.27142 1.00000
  Tc3 Tc 0.95900 0.27142 0.64896 1.00000
  Tc4 Tc 0.60104 0.12938 0.29100 1.00000
  Ir1 Ir 0.30318 0.91684 0.31735 1.00000
  Ir2 Ir 0.33316 0.94682 0.78737 1.00000
  Ir3 Ir 0.93265 0.78737 0.94682 1.00000
  Ir4 Ir 0.46263 0.31735 0.91684 1.00000
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