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U3Zn3Co8

Alexandria ALEX

Alex-ID: agm008689751 · Space group: P-1 (#2)

Basic Information

Formula
U3Zn3Co8
Alex-ID
agm008689751
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
203.54
ų
Cell a
4.2413
Å
Cell b
7.2919
Å
Cell c
7.2792
Å
α angle
105.42
°
β angle
96.80
°
γ angle
106.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Zn3Co8
U
3.00 · 21.4%
Zn
3.00 · 21.4%
Co
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1227
eV/atom
Formation energy
-0.0871
eV/atom
Corrected total energy
-95.9083
eV
Raw total energy
-95.9083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
12.1593
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Zn11Co2 UCo3 UCo

Computed at

2024-03-04 10:57:39.618398

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: agm008689751).

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 agm008689751
data_agm008689751
_cell_length_a     4.24128
_cell_length_b     7.29190
_cell_length_c     7.27924
_cell_angle_alpha  105.41595
_cell_angle_beta   96.80385
_cell_angle_gamma  106.43744
_cell_volume       203.53700
_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 0.01458 0.36388 0.75034 1.00000
  U2 U 0.98542 0.63612 0.24966 1.00000
  U3 U 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.26425 0.01041 0.60879 1.00000
  Zn3 Zn 0.73575 0.98959 0.39121 1.00000
  Co1 Co 0.38082 0.41488 0.12992 1.00000
  Co2 Co 0.61918 0.58512 0.87008 1.00000
  Co3 Co 0.30006 0.12592 0.30214 1.00000
  Co4 Co 0.69994 0.87408 0.69786 1.00000
  Co5 Co 0.11489 0.66868 0.70168 1.00000
  Co6 Co 0.88511 0.33132 0.29832 1.00000
  Co7 Co 0.34772 0.77043 0.08355 1.00000
  Co8 Co 0.65228 0.22957 0.91645 1.00000
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