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UAgSe2

Alexandria ALEX

Alex-ID: agm002185059 · Space group: C2/m (#12)

Basic Information

Formula
UAgSe2
Alex-ID
agm002185059
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.36
ų
Cell a
5.7681
Å
Cell b
5.5859
Å
Cell c
7.4502
Å
α angle
67.98
°
β angle
65.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UAgSe2
U
2.00 · 25.0%
Se
4.00 · 50.0%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1727
eV/atom
Formation energy
-0.6743
eV/atom
Corrected total energy
-47.6357
eV
Raw total energy
-47.6357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
7.6121
Total magnetisation
5.9839
μB

Additional Information

Prototype ID

ABC2_56_spg141

Decomposition

Ag USe2

Computed at

2018-06-01 00:10:53

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: agm002185059).

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 agm002185059
data_agm002185059
_cell_length_a     5.76808
_cell_length_b     5.58594
_cell_length_c     7.45019
_cell_angle_alpha  67.98266
_cell_angle_beta   65.14996
_cell_angle_gamma  89.99898
_cell_volume       198.36278
_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 0.01784 0.00605 0.98694 1.00000
  U2 U 0.73425 0.24135 0.51632 1.00000
  Se1 Se 0.23897 0.23960 0.52000 1.00000
  Se2 Se 0.83155 0.77134 0.45633 1.00000
  Se3 Se 0.51313 0.00793 0.98326 1.00000
  Se4 Se 0.92067 0.47607 0.04691 1.00000
  Ag1 Ag 0.45325 0.53713 0.92489 1.00000
  Ag2 Ag 0.29903 0.71063 0.57812 1.00000
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