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U3Co2B2C3

Alexandria ALEX

Alex-ID: agm016089059 · Space group: I4/mmm (#139)

Basic Information

Formula
U3Co2B2C3
Alex-ID
agm016089059
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
122.59
ų
Cell a
10.1575
Å
Cell b
10.1575
Å
Cell c
10.1575
Å
α angle
160.00
°
β angle
160.00
°
γ angle
28.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Co2B2C3
U
3.00 · 30.0%
Co
2.00 · 20.0%
B
2.00 · 20.0%
C
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
-0.3379
eV/atom
Corrected total energy
-92.5173
eV
Raw total energy
-92.5173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
11.3206
Total magnetisation
0.0209
μB

Additional Information

Prototype ID

A2B2C3D3_10_spg71

Decomposition

U2CoC2 UCoBC UBC

Computed at

2024-09-25 15:06:56.735802

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: agm016089059).

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 agm016089059
data_agm016089059
_cell_length_a     10.15753
_cell_length_b     10.15753
_cell_length_c     10.15753
_cell_angle_alpha  159.99556
_cell_angle_beta   159.99556
_cell_angle_gamma  28.43808
_cell_volume       122.58656
_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 0.63196 0.63196 0.00000 1.00000
  U2 U 0.36804 0.36804 0.00000 1.00000
  U3 U 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.75000 0.25000 0.50000 1.00000
  Co2 Co 0.25000 0.75000 0.50000 1.00000
  B1 B 0.80500 0.80500 0.00000 1.00000
  B2 B 0.19500 0.19500 0.00000 1.00000
  C1 C 0.88461 0.88461 0.00000 1.00000
  C2 C 0.50000 0.50000 0.00000 1.00000
  C3 C 0.11539 0.11539 0.00000 1.00000
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