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U3CoB7

Alexandria ALEX

Alex-ID: agm005996825 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
U3CoB7
Alex-ID
agm005996825
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
238.27
ų
Cell a
3.2504
Å
Cell b
8.0380
Å
Cell c
9.3120
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3CoB7
U
6.00 · 27.3%
Co
2.00 · 9.1%
B
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1855
eV/atom
Formation energy
-0.3632
eV/atom
Corrected total energy
-183.4507
eV
Raw total energy
-183.4507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
27.8045
Total magnetisation
5.1132
μB

Additional Information

Prototype ID

AB3C7_38_spg63

Decomposition

UCoB4 U2(CoB2)3 UB2

Computed at

2023-08-11 13:30:12.980058

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: agm005996825).

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 agm005996825
data_agm005996825
_cell_length_a     3.25039
_cell_length_b     8.03800
_cell_length_c     9.31199
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.66500
_cell_volume       238.26640
_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 0.10738 0.21477 0.43122 1.00000
  U2 U 0.89262 0.78523 0.56878 1.00000
  U3 U 0.25248 0.50495 0.75000 1.00000
  U4 U 0.74752 0.49505 0.25000 1.00000
  U5 U 0.10738 0.21477 0.06878 1.00000
  U6 U 0.89262 0.78523 0.93122 1.00000
  Co1 Co 0.94139 0.88278 0.25000 1.00000
  Co2 Co 0.05861 0.11722 0.75000 1.00000
  B1 B 0.46653 0.93307 0.75000 1.00000
  B2 B 0.53347 0.06693 0.25000 1.00000
  B3 B 0.47667 0.95334 0.40994 1.00000
  B4 B 0.52333 0.04666 0.59006 1.00000
  B5 B 0.52333 0.04666 0.90994 1.00000
  B6 B 0.47667 0.95334 0.09006 1.00000
  B7 B 0.36615 0.73231 0.34799 1.00000
  B8 B 0.63385 0.26769 0.65201 1.00000
  B9 B 0.27310 0.54619 0.46803 1.00000
  B10 B 0.72690 0.45381 0.53197 1.00000
  B11 B 0.72690 0.45381 0.96803 1.00000
  B12 B 0.27310 0.54619 0.03197 1.00000
  B13 B 0.36615 0.73231 0.15201 1.00000
  B14 B 0.63385 0.26769 0.84799 1.00000
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