Navigation

HEAS Data Platform · Materials Science Database

In(ReTc)2

Alexandria ALEX

Alex-ID: agm005407823 · Space group: I4/mmm (#139)

Basic Information

Formula
In(ReTc)2
Alex-ID
agm005407823
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
92.00
ų
Cell a
6.0777
Å
Cell b
6.0777
Å
Cell c
6.0777
Å
α angle
139.98
°
β angle
139.98
°
γ angle
57.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(ReTc)2
In
1.00 · 20.0%
Re
2.00 · 40.0%
Tc
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4105
eV/atom
Formation energy
0.4051
eV/atom
Corrected total energy
-46.3722
eV
Raw total energy
-46.3722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
3.5156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

ReTc In

Computed at

2023-03-17 21:37:19.392352

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: agm005407823).

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 agm005407823
data_agm005407823
_cell_length_a     6.07774
_cell_length_b     6.07774
_cell_length_c     6.07774
_cell_angle_alpha  139.98371
_cell_angle_beta   139.98371
_cell_angle_gamma  57.87803
_cell_volume       92.00335
_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 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.61673 0.61673 0.00000 1.00000
  Re2 Re 0.38327 0.38327 0.00000 1.00000
  Tc1 Tc 0.25000 0.75000 0.50000 1.00000
  Tc2 Tc 0.75000 0.25000 0.50000 1.00000
Get direct link