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U3Cu2Se7

Alexandria ALEX

Alex-ID: agm005227218 · Space group: P6_3 (#173)

Alexandria Database API

Basic Information

Formula
U3Cu2Se7
Alex-ID
agm005227218
Elements
3
Sites
24
Space group
P6_3 (#173)
Crystal system
hexagonal
Volume
531.69
ų
Cell a
10.1286
Å
Cell b
10.1286
Å
Cell c
5.9845
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Cu2Se7
U
6.00 · 25.0%
Cu
4.00 · 16.7%
Se
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8937
eV/atom
Corrected total energy
-154.6871
eV
Raw total energy
-154.6871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
46.6091
Total magnetisation
11.9963
μB

Additional Information

Prototype ID

A2B3C7_20_spg173

Decomposition

U3Cu2Se7

Computed at

2022-12-12 21:06:10.698788

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: agm005227218).

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 agm005227218
data_agm005227218
_cell_length_a     10.12862
_cell_length_b     10.12862
_cell_length_c     5.98452
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       531.69258
_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 0.84573 0.62130 0.52776 1.00000
  U2 U 0.22443 0.84573 0.02776 1.00000
  U3 U 0.15427 0.37870 0.02776 1.00000
  U4 U 0.37870 0.22443 0.52776 1.00000
  U5 U 0.62130 0.77557 0.02776 1.00000
  U6 U 0.77557 0.15427 0.52776 1.00000
  Cu1 Cu 0.66667 0.33333 0.16102 1.00000
  Cu2 Cu 0.00000 0.00000 0.99499 1.00000
  Cu3 Cu 0.33333 0.66667 0.66102 1.00000
  Cu4 Cu 0.00000 0.00000 0.49499 1.00000
  Se1 Se 0.07521 0.56194 0.78040 1.00000
  Se2 Se 0.26518 0.15304 0.01165 1.00000
  Se3 Se 0.43806 0.51327 0.78040 1.00000
  Se4 Se 0.66667 0.33333 0.75564 1.00000
  Se5 Se 0.15304 0.88785 0.51165 1.00000
  Se6 Se 0.88785 0.73482 0.01165 1.00000
  Se7 Se 0.33333 0.66667 0.25564 1.00000
  Se8 Se 0.11215 0.26518 0.51165 1.00000
  Se9 Se 0.51327 0.07521 0.28040 1.00000
  Se10 Se 0.92479 0.43806 0.28040 1.00000
  Se11 Se 0.56194 0.48673 0.28040 1.00000
  Se12 Se 0.73482 0.84696 0.51165 1.00000
  Se13 Se 0.48673 0.92479 0.78040 1.00000
  Se14 Se 0.84696 0.11215 0.01165 1.00000
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