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Cr6Re5Tc

Alexandria ALEX

Alex-ID: agm066479030 · Space group: Immm (#71)

Basic Information

Formula
Cr6Re5Tc
Alex-ID
agm066479030
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
159.91
ų
Cell a
7.3159
Å
Cell b
7.3159
Å
Cell c
4.2280
Å
α angle
73.32
°
β angle
73.32
°
γ angle
48.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr6Re5Tc
Cr
6.00 · 50.0%
Re
5.00 · 41.7%
Tc
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0844
eV/atom
Formation energy
0.0469
eV/atom
Corrected total energy
-129.7834
eV
Raw total energy
-129.7834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
12.7665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_100_spg2

Decomposition

Cr Cr7Re6 Tc

Computed at

2024-10-21 16:39:22.301487

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: agm066479030).

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 agm066479030
data_agm066479030
_cell_length_a     7.31591
_cell_length_b     7.31591
_cell_length_c     4.22800
_cell_angle_alpha  73.31538
_cell_angle_beta   73.31538
_cell_angle_gamma  48.10868
_cell_volume       159.91295
_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 0.41887 0.91735 0.83173 1.00000
  Cr2 Cr 0.91735 0.41887 0.83173 1.00000
  Cr3 Cr 0.25181 0.74819 0.50000 1.00000
  Cr4 Cr 0.74819 0.25181 0.50000 1.00000
  Cr5 Cr 0.08265 0.58113 0.16827 1.00000
  Cr6 Cr 0.58113 0.08265 0.16827 1.00000
  Re1 Re 0.83499 0.83499 0.66510 1.00000
  Re2 Re 0.66612 0.66612 0.33391 1.00000
  Re3 Re 0.50000 0.50000 0.00000 1.00000
  Re4 Re 0.33388 0.33388 0.66609 1.00000
  Re5 Re 0.16501 0.16501 0.33490 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
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