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UMnB2Ru5

Alexandria ALEX

Alex-ID: agm005148518 · Space group: P4/mmm (#123)

Basic Information

Formula
UMnB2Ru5
Alex-ID
agm005148518
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
143.83
ų
Cell a
4.1217
Å
Cell b
4.1217
Å
Cell c
8.4662
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UMnB2Ru5
U
1.00 · 11.1%
Mn
1.00 · 11.1%
B
2.00 · 22.2%
Ru
5.00 · 55.6%

Energy & Stability

Energy above hull
0.4329
eV/atom
Formation energy
0.0673
eV/atom
Corrected total energy
-79.5865
eV
Raw total energy
-79.5865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0015
Total magnetisation
4.0022
μB

Additional Information

Prototype ID

ABC2D5_276_spg123

Decomposition

U2BRu6 MnB Ru BRu

Computed at

2023-01-21 02:12:33.844709

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: agm005148518).

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 agm005148518
data_agm005148518
_cell_length_a     4.12171
_cell_length_b     4.12171
_cell_length_c     8.46623
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       143.82867
_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 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  B1 B 0.00000 0.00000 0.24467 1.00000
  B2 B 0.00000 0.00000 0.75533 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.50000 0.73078 1.00000
  Ru3 Ru 0.50000 0.00000 0.26922 1.00000
  Ru4 Ru 0.00000 0.50000 0.26922 1.00000
  Ru5 Ru 0.50000 0.00000 0.73078 1.00000
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