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UNb2Co9

Alexandria ALEX

Alex-ID: agm042964516 · Space group: P4/mmm (#123)

Basic Information

Formula
UNb2Co9
Alex-ID
agm042964516
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
149.93
ų
Cell a
3.6947
Å
Cell b
3.6947
Å
Cell c
10.9835
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UNb2Co9
U
1.00 · 8.3%
Nb
2.00 · 16.7%
Co
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-0.1742
eV/atom
Corrected total energy
-97.6320
eV
Raw total energy
-97.6320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5094
Total magnetisation
3.9378
μB

Additional Information

Prototype ID

AB2C9_118_spg10

Decomposition

UNbCo6 NbCo3

Computed at

2024-10-26 14:55:14.417484

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: agm042964516).

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 agm042964516
data_agm042964516
_cell_length_a     3.69472
_cell_length_b     3.69472
_cell_length_c     10.98346
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       149.93448
_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
  Nb1 Nb 0.00000 0.00000 0.33640 1.00000
  Nb2 Nb 0.00000 0.00000 0.66360 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.33656 1.00000
  Co3 Co 0.50000 0.50000 0.66344 1.00000
  Co4 Co 0.50000 0.00000 0.16922 1.00000
  Co5 Co 0.50000 0.00000 0.50000 1.00000
  Co6 Co 0.50000 0.00000 0.83078 1.00000
  Co7 Co 0.00000 0.50000 0.16922 1.00000
  Co8 Co 0.00000 0.50000 0.50000 1.00000
  Co9 Co 0.00000 0.50000 0.83078 1.00000
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