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UTiCo5

Alexandria ALEX

Alex-ID: agm005800909 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
UTiCo5
Alex-ID
agm005800909
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
96.86
ų
Cell a
4.3605
Å
Cell b
4.3605
Å
Cell c
5.0942
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTiCo5
U
1.00 · 14.3%
Ti
1.00 · 14.3%
Co
5.00 · 71.4%

Energy & Stability

Energy above hull
0.3411
eV/atom
Formation energy
0.0616
eV/atom
Corrected total energy
-54.3709
eV
Raw total energy
-54.3709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
10.1453
Total magnetisation
1.0866
μB

Additional Information

Prototype ID

ABC5_117_spg123

Decomposition

Ti9Co11 UTiCo6 UCo3

Computed at

2023-07-15 07:32:25.274561

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: agm005800909).

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 agm005800909
data_agm005800909
_cell_length_a     4.36046
_cell_length_b     4.36046
_cell_length_c     5.09421
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       96.85927
_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 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.75122 1.00000
  Co2 Co 0.00000 0.50000 0.24878 1.00000
  Co3 Co 0.50000 0.00000 0.75122 1.00000
  Co4 Co 0.50000 0.00000 0.24878 1.00000
  Co5 Co 0.50000 0.50000 0.50000 1.00000
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