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CrB2Ru

Alexandria ALEX

Alex-ID: agm005498752 · Space group: Pmc2_1 (#26)

Basic Information

Formula
CrB2Ru
Alex-ID
agm005498752
Elements
3
Sites
8
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
73.24
ų
Cell a
2.9102
Å
Cell b
4.3200
Å
Cell c
5.8257
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrB2Ru
Cr
2.00 · 25.0%
B
4.00 · 50.0%
Ru
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1289
eV/atom
Formation energy
-0.3050
eV/atom
Corrected total energy
-66.9480
eV
Raw total energy
-66.9480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
7.3214
Total magnetisation
0.0032
μB

Additional Information

Prototype ID

ABC2_538_spg26

Decomposition

BRu CrB

Computed at

2023-03-18 08:41:26.138494

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: agm005498752).

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 agm005498752
data_agm005498752
_cell_length_a     2.91019
_cell_length_b     4.31996
_cell_length_c     5.82570
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       73.24007
_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 0.00000 0.12686 0.68337 1.00000
  Cr2 Cr 0.00000 0.87314 0.18337 1.00000
  B1 B 0.00000 0.65259 0.52901 1.00000
  B2 B 0.00000 0.34741 0.02901 1.00000
  B3 B 0.50000 0.86916 0.46585 1.00000
  B4 B 0.50000 0.13084 0.96585 1.00000
  Ru1 Ru 0.50000 0.36563 0.32177 1.00000
  Ru2 Ru 0.50000 0.63437 0.82177 1.00000
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