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Cr6Re5Mo

Alexandria ALEX

Alex-ID: agm006136229 · Space group: Cmmm (#65)

Basic Information

Formula
Cr6Re5Mo
Alex-ID
agm006136229
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
163.42
ų
Cell a
9.4067
Å
Cell b
4.3147
Å
Cell c
5.0185
Å
α angle
64.54
°
β angle
78.63
°
γ angle
62.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr6Re5Mo
Cr
6.00 · 50.0%
Mo
1.00 · 8.3%
Re
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1385
eV/atom
Formation energy
0.1010
eV/atom
Corrected total energy
-129.6004
eV
Raw total energy
-129.6004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3648
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

AB5C6_76_spg65

Decomposition

Cr Cr7Re6 Mo

Computed at

2023-09-16 12:08:19.675453

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: agm006136229).

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 agm006136229
data_agm006136229
_cell_length_a     9.40670
_cell_length_b     4.31473
_cell_length_c     5.01847
_cell_angle_alpha  64.53979
_cell_angle_beta   78.62918
_cell_angle_gamma  62.70122
_cell_volume       163.42304
_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 0.74886 0.75095 0.00000 1.00000
  Cr2 Cr 0.74967 0.08321 0.33385 1.00000
  Cr3 Cr 0.25033 0.58295 0.33385 1.00000
  Cr4 Cr 0.25033 0.91679 0.66615 1.00000
  Cr5 Cr 0.74967 0.41705 0.66615 1.00000
  Cr6 Cr 0.25114 0.24905 1.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.50000 0.16688 0.66624 1.00000
  Re2 Re 0.00000 0.66667 0.66666 1.00000
  Re3 Re 1.00000 0.33333 0.33334 1.00000
  Re4 Re 0.50000 0.50000 0.00000 1.00000
  Re5 Re 0.50000 0.83312 0.33376 1.00000
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