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HEAS Data Platform · Materials Science Database

U(BC3)4

Alexandria ALEX

Alex-ID: agm071336727 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
U(BC3)4
Alex-ID
agm071336727
Elements
3
Sites
34
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
253.82
ų
Cell a
9.9499
Å
Cell b
9.9499
Å
Cell c
9.9499
Å
α angle
149.45
°
β angle
149.45
°
γ angle
43.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(BC3)4
U
2.00 · 5.9%
B
8.00 · 23.5%
C
24.00 · 70.6%

Energy & Stability

Energy above hull
0.6055
eV/atom
Formation energy
0.4558
eV/atom
Corrected total energy
-281.8733
eV
Raw total energy
-281.8733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
14.5328
Total magnetisation
5.3679
μB

Additional Information

Prototype ID

AB4C12_286_spg141

Decomposition

UB4 C

Computed at

2024-08-05 11:40:48.150670

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: agm071336727).

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 agm071336727
data_agm071336727
_cell_length_a     9.94987
_cell_length_b     9.94987
_cell_length_c     9.94987
_cell_angle_alpha  149.44747
_cell_angle_beta   149.44747
_cell_angle_gamma  43.75307
_cell_volume       253.82167
_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 0.00000 0.00000 1.00000
  U2 U 0.75000 0.25000 0.50000 1.00000
  B1 B 0.37500 0.82802 0.95302 1.00000
  B2 B 0.37500 0.42198 0.54698 1.00000
  B3 B 0.87500 0.42198 0.04698 1.00000
  B4 B 0.87500 0.82802 0.45302 1.00000
  B5 B 0.17198 0.62500 0.04698 1.00000
  B6 B 0.57802 0.62500 0.45302 1.00000
  B7 B 0.57802 0.12500 0.95302 1.00000
  B8 B 0.17198 0.12500 0.54698 1.00000
  C1 C 0.50375 0.71669 0.21294 1.00000
  C2 C 0.24625 0.53331 0.28706 1.00000
  C3 C 0.50375 0.29081 0.78706 1.00000
  C4 C 0.24625 0.95919 0.71294 1.00000
  C5 C 0.04081 0.75375 0.28706 1.00000
  C6 C 0.70919 0.49625 0.21294 1.00000
  C7 C 0.46669 0.75375 0.71294 1.00000
  C8 C 0.28331 0.49625 0.78706 1.00000
  C9 C 0.43699 0.79997 0.36298 1.00000
  C10 C 0.31301 0.45003 0.13702 1.00000
  C11 C 0.43699 0.07402 0.63702 1.00000
  C12 C 0.31301 0.17598 0.86298 1.00000
  C13 C 0.82402 0.68699 0.13702 1.00000
  C14 C 0.92598 0.56301 0.36298 1.00000
  C15 C 0.54997 0.68699 0.86298 1.00000
  C16 C 0.20003 0.56301 0.63702 1.00000
  C17 C 0.58079 0.92634 0.34555 1.00000
  C18 C 0.16921 0.32366 0.15445 1.00000
  C19 C 0.58079 0.23524 0.65445 1.00000
  C20 C 0.16921 0.01476 0.84555 1.00000
  C21 C 0.98524 0.83079 0.15445 1.00000
  C22 C 0.76476 0.41921 0.34555 1.00000
  C23 C 0.67634 0.83079 0.84555 1.00000
  C24 C 0.07366 0.41921 0.65445 1.00000
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