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Cr3Re

Alexandria ALEX

Alex-ID: agm002145221 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Cr3Re
Alex-ID
agm002145221
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
102.09
ų
Cell a
4.4442
Å
Cell b
5.1525
Å
Cell c
5.1512
Å
α angle
120.07
°
β angle
90.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3Re
Re
2.00 · 25.0%
Cr
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3318
eV/atom
Formation energy
0.3093
eV/atom
Corrected total energy
-80.1621
eV
Raw total energy
-80.1621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
13.7719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Cr7Re6 Cr

Computed at

2018-05-28 12:55:17

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: agm002145221).

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 agm002145221
data_agm002145221
_cell_length_a     4.44423
_cell_length_b     5.15251
_cell_length_c     5.15123
_cell_angle_alpha  120.06694
_cell_angle_beta   90.04757
_cell_angle_gamma  90.00188
_cell_volume       102.08540
_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
  Re1 Re 0.25000 0.66665 0.33325 1.00000
  Re2 Re 0.75000 0.33333 0.66672 1.00000
  Cr1 Cr 0.74993 0.83492 0.16511 1.00000
  Cr2 Cr 0.74992 0.32994 0.16503 1.00000
  Cr3 Cr 0.75014 0.83501 0.67009 1.00000
  Cr4 Cr 0.25006 0.16505 0.83487 1.00000
  Cr5 Cr 0.25007 0.67007 0.83496 1.00000
  Cr6 Cr 0.24986 0.16501 0.32993 1.00000
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