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CeU(B2Ru3)2

Alexandria ALEX

Alex-ID: agm022018388 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
CeU(B2Ru3)2
Alex-ID
agm022018388
Elements
4
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
158.58
ų
Cell a
2.9858
Å
Cell b
5.5383
Å
Cell c
9.5899
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeU(B2Ru3)2
Ce
1.00 · 8.3%
U
1.00 · 8.3%
B
4.00 · 33.3%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-0.4866
eV/atom
Corrected total energy
-105.4257
eV
Raw total energy
-105.4257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
9.7569
Total magnetisation
1.6127
μB

Additional Information

Prototype ID

ABC4D6_60_spg47

Decomposition

CeB2Ru CeB4Ru Ce(BRu)4 U2BRu6

Computed at

2024-12-04 23:22:23

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: agm022018388).

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 agm022018388
data_agm022018388
_cell_length_a     2.98580
_cell_length_b     5.53829
_cell_length_c     9.58993
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.58111
_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 0.00000 0.00000 0.00000 1.00000
  U1 U 0.00000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.00000 0.33274 1.00000
  B2 B 0.00000 0.50000 0.83369 1.00000
  B3 B 0.00000 0.50000 0.16631 1.00000
  B4 B 0.00000 0.00000 0.66726 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.50000 0.50000 0.00000 1.00000
  Ru3 Ru 0.50000 0.25430 0.25515 1.00000
  Ru4 Ru 0.50000 0.74570 0.74485 1.00000
  Ru5 Ru 0.50000 0.74570 0.25515 1.00000
  Ru6 Ru 0.50000 0.25430 0.74485 1.00000
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