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Cr8Re7

Alexandria ALEX

Alex-ID: agm003239682 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Cr8Re7
Alex-ID
agm003239682
Elements
2
Sites
30
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
403.05
ų
Cell a
9.2691
Å
Cell b
9.2691
Å
Cell c
4.6912
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr8Re7
Cr
16.00 · 53.3%
Re
14.00 · 46.7%

Energy & Stability

Energy above hull
0.0621
eV/atom
Formation energy
0.0209
eV/atom
Corrected total energy
-327.6204
eV
Raw total energy
-327.6204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
36.3849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A7B8_0_spg136

Decomposition

Cr7Re6 Re

Computed at

2021-12-15 02:13:16.143365

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: agm003239682).

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 agm003239682
data_agm003239682
_cell_length_a     9.26909
_cell_length_b     9.26909
_cell_length_c     4.69116
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       403.04572
_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 0.06553 0.25781 0.00000 1.00000
  Cr2 Cr 0.93447 0.74219 0.00000 1.00000
  Cr3 Cr 0.24219 0.56553 0.50000 1.00000
  Cr4 Cr 0.75781 0.43447 0.50000 1.00000
  Cr5 Cr 0.43447 0.75781 0.50000 1.00000
  Cr6 Cr 0.56553 0.24219 0.50000 1.00000
  Cr7 Cr 0.25781 0.06553 0.00000 1.00000
  Cr8 Cr 0.74219 0.93447 0.00000 1.00000
  Cr9 Cr 0.31260 0.31260 0.24837 1.00000
  Cr10 Cr 0.68740 0.68740 0.24837 1.00000
  Cr11 Cr 0.18740 0.81260 0.74837 1.00000
  Cr12 Cr 0.81260 0.18740 0.74837 1.00000
  Cr13 Cr 0.18740 0.81260 0.25163 1.00000
  Cr14 Cr 0.81260 0.18740 0.25163 1.00000
  Cr15 Cr 0.31260 0.31260 0.75163 1.00000
  Cr16 Cr 0.68740 0.68740 0.75163 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.50000 0.50000 0.50000 1.00000
  Re3 Re 0.39751 0.60249 0.00000 1.00000
  Re4 Re 0.60249 0.39751 0.00000 1.00000
  Re5 Re 0.89751 0.89751 0.50000 1.00000
  Re6 Re 0.10249 0.10249 0.50000 1.00000
  Re7 Re 0.13443 0.53472 0.00000 1.00000
  Re8 Re 0.86557 0.46528 0.00000 1.00000
  Re9 Re 0.96528 0.63443 0.50000 1.00000
  Re10 Re 0.03472 0.36557 0.50000 1.00000
  Re11 Re 0.36557 0.03472 0.50000 1.00000
  Re12 Re 0.63443 0.96528 0.50000 1.00000
  Re13 Re 0.53472 0.13443 0.00000 1.00000
  Re14 Re 0.46528 0.86557 0.00000 1.00000
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