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U2(Al3Co)3

Alexandria ALEX

Alex-ID: agm005267761 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
U2(Al3Co)3
Alex-ID
agm005267761
Elements
3
Sites
28
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
442.21
ų
Cell a
7.4193
Å
Cell b
7.4193
Å
Cell c
9.1913
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2(Al3Co)3
U
4.00 · 14.3%
Al
18.00 · 64.3%
Co
6.00 · 21.4%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-0.3255
eV/atom
Corrected total energy
-164.4284
eV
Raw total energy
-164.4284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
37.9495
Total magnetisation
8.2353
μB

Additional Information

Prototype ID

A2B3C9_237_spg63

Decomposition

UAl Al5Co2 AlCo

Computed at

2023-05-11 02:58:23.310505

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: agm005267761).

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 agm005267761
data_agm005267761
_cell_length_a     7.41932
_cell_length_b     7.41932
_cell_length_c     9.19131
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.07143
_cell_volume       442.20565
_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 0.99505 0.67494 0.25000 1.00000
  U2 U 0.00495 0.32506 0.75000 1.00000
  U3 U 0.67494 0.99505 0.25000 1.00000
  U4 U 0.32506 0.00495 0.75000 1.00000
  Al1 Al 0.33371 0.33371 0.95428 1.00000
  Al2 Al 0.99998 0.33720 0.42691 1.00000
  Al3 Al 0.66280 0.00002 0.92691 1.00000
  Al4 Al 0.65778 0.44411 0.75000 1.00000
  Al5 Al 0.00002 0.66280 0.57309 1.00000
  Al6 Al 0.34222 0.55589 0.25000 1.00000
  Al7 Al 0.66629 0.66629 0.04572 1.00000
  Al8 Al 0.99998 0.33720 0.07309 1.00000
  Al9 Al 0.33720 0.99998 0.42691 1.00000
  Al10 Al 0.66280 0.00002 0.57309 1.00000
  Al11 Al 0.00002 0.66280 0.92691 1.00000
  Al12 Al 0.12834 0.12834 0.25000 1.00000
  Al13 Al 0.55589 0.34222 0.25000 1.00000
  Al14 Al 0.33720 0.99998 0.07309 1.00000
  Al15 Al 0.33371 0.33371 0.54572 1.00000
  Al16 Al 0.66629 0.66629 0.45428 1.00000
  Al17 Al 0.44411 0.65778 0.75000 1.00000
  Al18 Al 0.87166 0.87166 0.75000 1.00000
  Co1 Co 0.67223 0.32777 0.50000 1.00000
  Co2 Co 0.67223 0.32777 0.00000 1.00000
  Co3 Co 0.00000 0.00000 0.00000 1.00000
  Co4 Co 0.32777 0.67223 0.00000 1.00000
  Co5 Co 0.32777 0.67223 0.50000 1.00000
  Co6 Co 0.00000 0.00000 0.50000 1.00000
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