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Ce2BRu3

Alexandria ALEX

Alex-ID: agm003440010 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ce2BRu3
Alex-ID
agm003440010
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
197.03
ų
Cell a
5.5861
Å
Cell b
5.5861
Å
Cell c
7.2909
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2BRu3
Ce
4.00 · 33.3%
B
2.00 · 16.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2516
eV/atom
Formation energy
-0.2107
eV/atom
Corrected total energy
-95.2744
eV
Raw total energy
-95.2744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
11.8082
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_749_spg194

Decomposition

CeB2Ru3 CeRu

Computed at

2022-02-12 15:32:34.097874

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: agm003440010).

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 agm003440010
data_agm003440010
_cell_length_a     5.58615
_cell_length_b     5.58615
_cell_length_c     7.29086
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       197.03101
_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
  Ce1 Ce 0.66667 0.33333 0.44487 1.00000
  Ce2 Ce 0.33333 0.66667 0.55513 1.00000
  Ce3 Ce 0.33333 0.66667 0.94487 1.00000
  Ce4 Ce 0.66667 0.33333 0.05513 1.00000
  B1 B 0.00000 0.00000 0.50000 1.00000
  B2 B 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.16000 0.31999 0.25000 1.00000
  Ru2 Ru 0.31999 0.16000 0.75000 1.00000
  Ru3 Ru 0.84000 0.68001 0.75000 1.00000
  Ru4 Ru 0.16000 0.84000 0.25000 1.00000
  Ru5 Ru 0.84000 0.16000 0.75000 1.00000
  Ru6 Ru 0.68001 0.84000 0.25000 1.00000
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