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U3(CoPd)4

Alexandria ALEX

Alex-ID: agm009694603 · Space group: P-1 (#2)

Basic Information

Formula
U3(CoPd)4
Alex-ID
agm009694603
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
179.17
ų
Cell a
3.8610
Å
Cell b
5.4494
Å
Cell c
9.2558
Å
α angle
80.43
°
β angle
94.57
°
γ angle
70.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3(CoPd)4
U
3.00 · 27.3%
Co
4.00 · 36.4%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2111
eV/atom
Formation energy
-0.1730
eV/atom
Corrected total energy
-85.0340
eV
Raw total energy
-85.0340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
15.2815
Total magnetisation
1.9796
μB

Additional Information

Prototype ID

A3B4C4_142_spg12

Decomposition

UCo3 UPd3 UCo

Computed at

2024-03-24 23:53:03.737930

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: agm009694603).

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 agm009694603
data_agm009694603
_cell_length_a     3.86102
_cell_length_b     5.44942
_cell_length_c     9.25584
_cell_angle_alpha  80.43246
_cell_angle_beta   94.56676
_cell_angle_gamma  70.56106
_cell_volume       179.17371
_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 0.80199 0.41207 0.66023 1.00000
  U2 U 0.19801 0.58793 0.33977 1.00000
  U3 U 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.61811 0.93469 0.83056 1.00000
  Co2 Co 0.57389 0.81339 0.43640 1.00000
  Co3 Co 0.42611 0.18661 0.56360 1.00000
  Co4 Co 0.38189 0.06531 0.16944 1.00000
  Pd1 Pd 0.26505 0.44299 0.90067 1.00000
  Pd2 Pd 0.73495 0.55701 0.09933 1.00000
  Pd3 Pd 0.88738 0.16976 0.35305 1.00000
  Pd4 Pd 0.11262 0.83024 0.64695 1.00000
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