Navigation

HEAS Data Platform · Materials Science Database

Cr5ReTc6

Alexandria ALEX

Alex-ID: agm068302395 · Space group: Cmmm (#65)

Basic Information

Formula
Cr5ReTc6
Alex-ID
agm068302395
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
162.01
ų
Cell a
6.6894
Å
Cell b
6.6894
Å
Cell c
6.0255
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5ReTc6
Cr
5.00 · 41.7%
Re
1.00 · 8.3%
Tc
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1009
eV/atom
Formation energy
0.0934
eV/atom
Corrected total energy
-121.6405
eV
Raw total energy
-121.6405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
14.3946
Total magnetisation
0.1713
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Cr Cr7Re6 Tc

Computed at

2024-10-14 11:57:48.014268

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: agm068302395).

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 agm068302395
data_agm068302395
_cell_length_a     6.68944
_cell_length_b     6.68944
_cell_length_c     6.02555
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.07024
_cell_volume       162.00637
_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
  Cr1 Cr 0.33781 0.66219 0.50000 1.00000
  Cr2 Cr 0.66372 0.33628 0.00000 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
  Cr4 Cr 0.33628 0.66372 0.00000 1.00000
  Cr5 Cr 0.66219 0.33781 0.50000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.17171 0.82829 0.25492 1.00000
  Tc2 Tc 0.17171 0.82829 0.74508 1.00000
  Tc3 Tc 0.50000 0.50000 0.74181 1.00000
  Tc4 Tc 0.50000 0.50000 0.25819 1.00000
  Tc5 Tc 0.82829 0.17171 0.25492 1.00000
  Tc6 Tc 0.82829 0.17171 0.74508 1.00000
Get direct link