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U2Fe5SiB2

Alexandria ALEX

Alex-ID: agm005133010 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
U2Fe5SiB2
Alex-ID
agm005133010
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
236.91
ų
Cell a
2.9970
Å
Cell b
8.8910
Å
Cell c
8.8910
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Fe5SiB2
U
4.00 · 20.0%
Fe
10.00 · 50.0%
Si
2.00 · 10.0%
B
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0477
eV/atom
Formation energy
-0.3780
eV/atom
Corrected total energy
-174.8956
eV
Raw total energy
-174.8956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2818
Total magnetisation
-0.3042
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

UFe2Si UFe3B2

Computed at

2022-07-14 14:42:03.068727

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: agm005133010).

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 agm005133010
data_agm005133010
_cell_length_a     2.99703
_cell_length_b     8.89095
_cell_length_c     8.89095
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.91235
_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 0.67723 0.17723 1.00000
  U2 U 0.00000 0.32277 0.82277 1.00000
  U3 U 0.00000 0.17723 0.32277 1.00000
  U4 U 0.00000 0.82277 0.67723 1.00000
  Fe1 Fe 0.50000 0.21837 0.07056 1.00000
  Fe2 Fe 0.50000 0.78163 0.92944 1.00000
  Fe3 Fe 0.50000 0.07056 0.78163 1.00000
  Fe4 Fe 0.50000 0.71837 0.42944 1.00000
  Fe5 Fe 0.50000 0.92944 0.21837 1.00000
  Fe6 Fe 0.50000 0.28163 0.57056 1.00000
  Fe7 Fe 0.50000 0.57056 0.71837 1.00000
  Fe8 Fe 0.50000 0.42944 0.28163 1.00000
  Fe9 Fe 0.50000 0.50000 0.00000 1.00000
  Fe10 Fe 0.50000 0.00000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.11922 0.61922 1.00000
  B2 B 0.00000 0.88078 0.38078 1.00000
  B3 B 0.00000 0.61922 0.88078 1.00000
  B4 B 0.00000 0.38078 0.11922 1.00000
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