Navigation

HEAS Data Platform · Materials Science Database

In3Re2

Alexandria ALEX

Alex-ID: agm005507546 · Space group: Fdd2 (#43)

Basic Information

Formula
In3Re2
Alex-ID
agm005507546
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
205.59
ų
Cell a
12.2101
Å
Cell b
10.5465
Å
Cell c
6.5330
Å
α angle
87.99
°
β angle
59.68
°
γ angle
32.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3Re2
In
6.00 · 60.0%
Re
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4258
eV/atom
Formation energy
0.4258
eV/atom
Corrected total energy
-62.1523
eV
Raw total energy
-62.1523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
5.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_510_spg43

Decomposition

Re In

Computed at

2023-03-20 09:39:00.668850

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: agm005507546).

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 agm005507546
data_agm005507546
_cell_length_a     12.21005
_cell_length_b     10.54650
_cell_length_c     6.53297
_cell_angle_alpha  87.99419
_cell_angle_beta   59.68082
_cell_angle_gamma  32.32499
_cell_volume       205.59297
_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 0.58268 0.19429 0.77731 1.00000
  In2 In 0.44572 0.77731 0.19429 1.00000
  In3 In 0.05571 0.66732 0.80428 1.00000
  In4 In 0.47269 0.80428 0.66732 1.00000
  In5 In 0.98592 0.01408 0.01408 1.00000
  In6 In 0.23592 0.26408 0.26408 1.00000
  Re1 Re 0.28020 0.66494 0.34939 1.00000
  Re2 Re 0.70546 0.34939 0.66494 1.00000
  Re3 Re 0.58506 0.96980 0.54454 1.00000
  Re4 Re 0.90061 0.54454 0.96980 1.00000
Get direct link