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U4(BRu4)3

Alexandria ALEX

Alex-ID: agm005243158 · Space group: P4/mmm (#123)

Basic Information

Formula
U4(BRu4)3
Alex-ID
agm005243158
Elements
3
Sites
19
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
282.55
ų
Cell a
4.1569
Å
Cell b
4.1569
Å
Cell c
16.3517
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U4(BRu4)3
U
4.00 · 21.1%
B
3.00 · 15.8%
Ru
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
-0.3846
eV/atom
Corrected total energy
-183.8034
eV
Raw total energy
-183.8034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1709
Total magnetisation
0.8547
μB

Additional Information

Prototype ID

A3B4C12_3_spg123

Decomposition

U(BRu)4 UB4Ru U2BRu6

Computed at

2023-05-07 20:29:30.714354

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: agm005243158).

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 agm005243158
data_agm005243158
_cell_length_a     4.15687
_cell_length_b     4.15687
_cell_length_c     16.35174
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.55160
_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
  U1 U 0.00000 0.00000 0.88400 1.00000
  U2 U 0.00000 0.00000 0.11600 1.00000
  U3 U 0.00000 0.00000 0.37208 1.00000
  U4 U 0.00000 0.00000 0.62792 1.00000
  B1 B 0.50000 0.50000 0.24021 1.00000
  B2 B 0.50000 0.50000 0.50000 1.00000
  B3 B 0.50000 0.50000 0.75979 1.00000
  Ru1 Ru 0.50000 0.50000 0.88364 1.00000
  Ru2 Ru 0.50000 0.50000 0.11636 1.00000
  Ru3 Ru 0.50000 0.50000 0.37179 1.00000
  Ru4 Ru 0.50000 0.50000 0.62821 1.00000
  Ru5 Ru 0.50000 0.00000 0.00000 1.00000
  Ru6 Ru 0.50000 0.00000 0.24710 1.00000
  Ru7 Ru 0.50000 0.00000 0.50000 1.00000
  Ru8 Ru 0.50000 0.00000 0.75290 1.00000
  Ru9 Ru 0.00000 0.50000 0.00000 1.00000
  Ru10 Ru 0.00000 0.50000 0.24710 1.00000
  Ru11 Ru 0.00000 0.50000 0.50000 1.00000
  Ru12 Ru 0.00000 0.50000 0.75290 1.00000
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