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UCu2(AgSe2)3

Alexandria ALEX

Alex-ID: agm004635508 · Space group: C2/m (#12)

Basic Information

Formula
UCu2(AgSe2)3
Alex-ID
agm004635508
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.76
ų
Cell a
6.5464
Å
Cell b
6.5464
Å
Cell c
6.8984
Å
α angle
100.08
°
β angle
100.08
°
γ angle
114.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCu2(AgSe2)3
U
1.00 · 8.3%
Cu
2.00 · 16.7%
Ag
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-0.3262
eV/atom
Corrected total energy
-53.0204
eV
Raw total energy
-53.0204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
8.7286
Total magnetisation
0.5425
μB

Additional Information

Prototype ID

AB2C3D6_215_spg12

Decomposition

UCu7Se6 UAg7Se6 CuSe USe3

Computed at

2022-06-27 03:57:20.204151

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: agm004635508).

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 agm004635508
data_agm004635508
_cell_length_a     6.54639
_cell_length_b     6.54639
_cell_length_c     6.89841
_cell_angle_alpha  100.08379
_cell_angle_beta   100.08379
_cell_angle_gamma  114.40794
_cell_volume       254.75844
_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 0.00000 1.00000
  Cu1 Cu 0.32182 0.67818 0.00000 1.00000
  Cu2 Cu 0.67818 0.32182 0.00000 1.00000
  Ag1 Ag 0.13481 0.86519 0.50000 1.00000
  Ag2 Ag 0.86519 0.13481 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.95618 0.60387 0.74897 1.00000
  Se2 Se 0.69772 0.69772 0.19388 1.00000
  Se3 Se 0.04382 0.39613 0.25103 1.00000
  Se4 Se 0.60387 0.95618 0.74897 1.00000
  Se5 Se 0.30228 0.30228 0.80612 1.00000
  Se6 Se 0.39613 0.04382 0.25103 1.00000
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