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ZrUB24

Alexandria ALEX

Alex-ID: agm005268912 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
ZrUB24
Alex-ID
agm005268912
Elements
3
Sites
26
Space group
R-3m (#166)
Crystal system
trigonal
Volume
205.37
ų
Cell a
9.0901
Å
Cell b
9.0901
Å
Cell c
9.0901
Å
α angle
33.64
°
β angle
33.64
°
γ angle
33.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrUB24
Zr
1.00 · 3.8%
U
1.00 · 3.8%
B
24.00 · 92.3%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.2416
eV/atom
Corrected total energy
-186.3767
eV
Raw total energy
-186.3767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0304
eV
DOS at Fermi level
4.7833
Total magnetisation
1.2498
μB

Additional Information

Prototype ID

ABC24_0_spg166

Decomposition

UB12 B ZrB2

Computed at

2023-05-10 12:06:08.802803

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: agm005268912).

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 agm005268912
data_agm005268912
_cell_length_a     9.09008
_cell_length_b     9.09008
_cell_length_c     9.09008
_cell_angle_alpha  33.64201
_cell_angle_beta   33.64201
_cell_angle_gamma  33.64201
_cell_volume       205.36642
_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
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  B1 B 0.08851 0.41136 0.75044 1.00000
  B2 B 0.58864 0.91149 0.24956 1.00000
  B3 B 0.92004 0.58031 0.92004 1.00000
  B4 B 0.41945 0.08008 0.41945 1.00000
  B5 B 0.75044 0.41136 0.08851 1.00000
  B6 B 0.24956 0.91149 0.58864 1.00000
  B7 B 0.92004 0.92004 0.58031 1.00000
  B8 B 0.41945 0.41945 0.08008 1.00000
  B9 B 0.08851 0.75044 0.41136 1.00000
  B10 B 0.58864 0.24956 0.91149 1.00000
  B11 B 0.75044 0.08851 0.41136 1.00000
  B12 B 0.24956 0.58864 0.91149 1.00000
  B13 B 0.58055 0.58055 0.91992 1.00000
  B14 B 0.07996 0.07996 0.41969 1.00000
  B15 B 0.58055 0.91992 0.58055 1.00000
  B16 B 0.07996 0.41969 0.07996 1.00000
  B17 B 0.91992 0.58055 0.58055 1.00000
  B18 B 0.41969 0.07996 0.07996 1.00000
  B19 B 0.41136 0.08851 0.75044 1.00000
  B20 B 0.91149 0.58864 0.24956 1.00000
  B21 B 0.41136 0.75044 0.08851 1.00000
  B22 B 0.91149 0.24956 0.58864 1.00000
  B23 B 0.58031 0.92004 0.92004 1.00000
  B24 B 0.08008 0.41945 0.41945 1.00000
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