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ReTc4Ir

Alexandria ALEX

Alex-ID: agm005753110 · Space group: Imma (#74)

Basic Information

Formula
ReTc4Ir
Alex-ID
agm005753110
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
178.30
ų
Cell a
4.3178
Å
Cell b
13.9216
Å
Cell c
6.9856
Å
α angle
143.61
°
β angle
71.93
°
γ angle
128.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReTc4Ir
Re
2.00 · 16.7%
Tc
8.00 · 66.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1913
eV/atom
Formation energy
0.0445
eV/atom
Corrected total energy
-125.0124
eV
Raw total energy
-125.0124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
8.5673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1427_spg12

Decomposition

ReTc Tc3Ir

Computed at

2023-07-31 12:44:48.574823

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: agm005753110).

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 agm005753110
data_agm005753110
_cell_length_a     4.31784
_cell_length_b     13.92160
_cell_length_c     6.98557
_cell_angle_alpha  143.61328
_cell_angle_beta   71.93190
_cell_angle_gamma  128.37959
_cell_volume       178.29684
_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 0.33510 0.58498 0.67014 1.00000
  Re2 Re 0.66490 0.41502 0.32986 1.00000
  Tc1 Tc 0.24952 0.87610 0.00452 1.00000
  Tc2 Tc 0.75462 0.62852 0.00448 1.00000
  Tc3 Tc 0.16552 0.66652 0.33429 1.00000
  Tc4 Tc 0.83448 0.33348 0.66571 1.00000
  Tc5 Tc 0.83161 0.83220 0.66594 1.00000
  Tc6 Tc 0.24538 0.37148 0.99552 1.00000
  Tc7 Tc 0.16839 0.16780 0.33406 1.00000
  Tc8 Tc 0.75048 0.12390 0.99548 1.00000
  Ir1 Ir 0.33618 0.08613 0.67232 1.00000
  Ir2 Ir 0.66382 0.91387 0.32768 1.00000
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