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U3CrB7

Alexandria ALEX

Alex-ID: agm005997180 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
U3CrB7
Alex-ID
agm005997180
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
246.16
ų
Cell a
3.3983
Å
Cell b
7.9903
Å
Cell c
9.2778
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3CrB7
U
6.00 · 27.3%
Cr
2.00 · 9.1%
B
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1827
eV/atom
Formation energy
-0.3928
eV/atom
Corrected total energy
-189.1012
eV
Raw total energy
-189.1012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
29.1322
Total magnetisation
11.1980
μB

Additional Information

Prototype ID

AB3C7_38_spg63

Decomposition

CrB UB2

Computed at

2023-08-11 13:35:08.830234

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: agm005997180).

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 agm005997180
data_agm005997180
_cell_length_a     3.39827
_cell_length_b     7.99031
_cell_length_c     9.27782
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.27765
_cell_volume       246.16076
_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 0.10656 0.21313 0.43553 1.00000
  U2 U 0.89344 0.78687 0.56447 1.00000
  U3 U 0.25349 0.50698 0.75000 1.00000
  U4 U 0.74651 0.49302 0.25000 1.00000
  U5 U 0.10656 0.21313 0.06447 1.00000
  U6 U 0.89344 0.78687 0.93553 1.00000
  Cr1 Cr 0.94462 0.88925 0.25000 1.00000
  Cr2 Cr 0.05538 0.11075 0.75000 1.00000
  B1 B 0.46079 0.92158 0.75000 1.00000
  B2 B 0.53921 0.07842 0.25000 1.00000
  B3 B 0.47715 0.95430 0.40697 1.00000
  B4 B 0.52285 0.04570 0.59303 1.00000
  B5 B 0.52285 0.04570 0.90697 1.00000
  B6 B 0.47715 0.95430 0.09303 1.00000
  B7 B 0.36529 0.73058 0.34744 1.00000
  B8 B 0.63471 0.26942 0.65256 1.00000
  B9 B 0.27361 0.54723 0.46799 1.00000
  B10 B 0.72639 0.45277 0.53201 1.00000
  B11 B 0.72639 0.45277 0.96799 1.00000
  B12 B 0.27361 0.54723 0.03201 1.00000
  B13 B 0.36529 0.73058 0.15256 1.00000
  B14 B 0.63471 0.26942 0.84744 1.00000
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