Navigation

HEAS Data Platform · Materials Science Database

U2Re3B2

Alexandria ALEX

Alex-ID: agm009794062 · Space group: C2/m (#12)

Basic Information

Formula
U2Re3B2
Alex-ID
agm009794062
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
100.74
ų
Cell a
5.3301
Å
Cell b
5.3301
Å
Cell c
7.1162
Å
α angle
63.91
°
β angle
63.91
°
γ angle
34.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Re3B2
U
2.00 · 28.6%
Re
3.00 · 42.9%
B
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-0.2378
eV/atom
Corrected total energy
-74.9400
eV
Raw total energy
-74.9400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
6.4705
Total magnetisation
0.6069
μB

Additional Information

Prototype ID

A2B2C3_252_spg12

Decomposition

UReB3 U2Re Re

Computed at

2024-03-23 10:40:10.756772

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: agm009794062).

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 agm009794062
data_agm009794062
_cell_length_a     5.33007
_cell_length_b     5.33007
_cell_length_c     7.11617
_cell_angle_alpha  63.90788
_cell_angle_beta   63.90788
_cell_angle_gamma  34.13885
_cell_volume       100.73560
_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 0.15817 0.15817 0.17660 1.00000
  U2 U 0.84183 0.84183 0.82340 1.00000
  Re1 Re 0.50000 0.50000 0.00000 1.00000
  Re2 Re 0.36967 0.36967 0.45267 1.00000
  Re3 Re 0.63033 0.63033 0.54733 1.00000
  B1 B 0.14432 0.14432 0.75896 1.00000
  B2 B 0.85568 0.85568 0.24104 1.00000
Get direct link