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Cr3Re5B

Alexandria ALEX

Alex-ID: agm072170295 · Space group: P1 (#1)

Basic Information

Formula
Cr3Re5B
Alex-ID
agm072170295
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
119.97
ų
Cell a
4.4153
Å
Cell b
4.4824
Å
Cell c
6.7008
Å
α angle
105.32
°
β angle
83.85
°
γ angle
110.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3Re5B
Cr
3.00 · 33.3%
Re
5.00 · 55.6%
B
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2787
eV/atom
Formation energy
0.1392
eV/atom
Corrected total energy
-96.5349
eV
Raw total energy
-96.5349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0413
eV
DOS at Fermi level
7.8792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1206_spg1

Decomposition

Cr5B3 Cr7Re6 Re

Computed at

2024-09-25 19:37:04.413711

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: agm072170295).

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 agm072170295
data_agm072170295
_cell_length_a     4.41525
_cell_length_b     4.48244
_cell_length_c     6.70082
_cell_angle_alpha  105.32386
_cell_angle_beta   83.84645
_cell_angle_gamma  110.26636
_cell_volume       119.96573
_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 0.20488 0.11555 0.74439 1.00000
  Cr2 Cr 0.92177 0.45631 0.65888 1.00000
  Cr3 Cr 0.02223 0.97761 0.04522 1.00000
  Re1 Re 0.51510 0.75599 0.77929 1.00000
  Re2 Re 0.39408 0.26442 0.39799 1.00000
  Re3 Re 0.71504 0.35065 0.02113 1.00000
  Re4 Re 0.81866 0.84615 0.41757 1.00000
  Re5 Re 0.32172 0.67129 0.15893 1.00000
  B1 B 0.93325 0.34662 0.32355 1.00000
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