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In4Re3

Alexandria ALEX

Alex-ID: agm005485240 · Space group: I4/mmm (#139)

Basic Information

Formula
In4Re3
Alex-ID
agm005485240
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
129.69
ų
Cell a
11.6121
Å
Cell b
11.6121
Å
Cell c
11.6121
Å
α angle
163.27
°
β angle
163.27
°
γ angle
23.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4Re3
In
4.00 · 57.1%
Re
3.00 · 42.9%

Energy & Stability

Energy above hull
0.5774
eV/atom
Formation energy
0.5774
eV/atom
Corrected total energy
-44.3811
eV
Raw total energy
-44.3811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8909
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4_21_spg139

Decomposition

Re In

Computed at

2023-03-19 10:09:37.788101

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: agm005485240).

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 agm005485240
data_agm005485240
_cell_length_a     11.61211
_cell_length_b     11.61211
_cell_length_c     11.61211
_cell_angle_alpha  163.27158
_cell_angle_beta   163.27158
_cell_angle_gamma  23.74314
_cell_volume       129.69431
_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
  In1 In 0.85276 0.85276 0.00000 1.00000
  In2 In 0.14724 0.14724 0.00000 1.00000
  In3 In 0.56515 0.56515 0.00000 1.00000
  In4 In 0.43485 0.43485 0.00000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.72058 0.72058 0.00000 1.00000
  Re3 Re 0.27942 0.27942 0.00000 1.00000
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