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CrRe3B

Alexandria ALEX

Alex-ID: agm005885877 · Space group: C2/m (#12)

Basic Information

Formula
CrRe3B
Alex-ID
agm005885877
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.41
ų
Cell a
5.6353
Å
Cell b
5.6353
Å
Cell c
5.6241
Å
α angle
58.42
°
β angle
58.42
°
γ angle
71.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrRe3B
Cr
2.00 · 20.0%
Re
6.00 · 60.0%
B
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2555
eV/atom
Formation energy
0.0386
eV/atom
Corrected total energy
-106.9046
eV
Raw total energy
-106.9046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
7.9176
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC3_4851_spg12

Decomposition

Re CrB

Computed at

2023-07-02 22:40:47.248326

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: agm005885877).

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 agm005885877
data_agm005885877
_cell_length_a     5.63526
_cell_length_b     5.63526
_cell_length_c     5.62409
_cell_angle_alpha  58.42117
_cell_angle_beta   58.42118
_cell_angle_gamma  71.57942
_cell_volume       129.40731
_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 0.07617 0.07617 0.61228 1.00000
  Cr2 Cr 0.92383 0.92383 0.38772 1.00000
  Re1 Re 0.98970 0.41058 0.81198 1.00000
  Re2 Re 0.41058 0.98970 0.81198 1.00000
  Re3 Re 0.58942 0.01030 0.18802 1.00000
  Re4 Re 0.47730 0.47730 0.28237 1.00000
  Re5 Re 0.01030 0.58942 0.18802 1.00000
  Re6 Re 0.52270 0.52270 0.71763 1.00000
  B1 B 0.78554 0.78554 0.88445 1.00000
  B2 B 0.21446 0.21446 0.11555 1.00000
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