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U2CrRe5B2

Alexandria ALEX

Alex-ID: agm032162553 · Space group: P4/mbm (#127)

Basic Information

Formula
U2CrRe5B2
Alex-ID
agm032162553
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
286.48
ų
Cell a
9.6351
Å
Cell b
9.6351
Å
Cell c
3.0859
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2CrRe5B2
U
4.00 · 20.0%
Cr
2.00 · 10.0%
Re
10.00 · 50.0%
B
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.2148
eV/atom
Corrected total energy
-219.8854
eV
Raw total energy
-219.8854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4567
Total magnetisation
-0.7814
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

UReB3 U2Re CrB Re

Computed at

2024-12-15 18:35:29

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: agm032162553).

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 agm032162553
data_agm032162553
_cell_length_a     9.63511
_cell_length_b     9.63511
_cell_length_c     3.08593
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.48345
_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 0.67650 0.17650 0.00000 1.00000
  U2 U 0.32350 0.82350 0.00000 1.00000
  U3 U 0.82350 0.67650 0.00000 1.00000
  U4 U 0.17650 0.32350 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.57025 0.71193 0.50000 1.00000
  Re2 Re 0.42975 0.28807 0.50000 1.00000
  Re3 Re 0.28807 0.57025 0.50000 1.00000
  Re4 Re 0.92975 0.21193 0.50000 1.00000
  Re5 Re 0.71193 0.42975 0.50000 1.00000
  Re6 Re 0.07025 0.78807 0.50000 1.00000
  Re7 Re 0.21193 0.07025 0.50000 1.00000
  Re8 Re 0.78807 0.92975 0.50000 1.00000
  Re9 Re 0.50000 0.00000 0.50000 1.00000
  Re10 Re 0.00000 0.50000 0.50000 1.00000
  B1 B 0.12390 0.62390 0.00000 1.00000
  B2 B 0.87610 0.37610 0.00000 1.00000
  B3 B 0.37610 0.12390 0.00000 1.00000
  B4 B 0.62390 0.87610 0.00000 1.00000
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