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UAg5Se8

Alexandria ALEX

Alex-ID: agm006116654 · Space group: I-4m2 (#119)

Basic Information

Formula
UAg5Se8
Alex-ID
agm006116654
Elements
3
Sites
14
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
336.87
ų
Cell a
7.5966
Å
Cell b
7.5966
Å
Cell c
7.5966
Å
α angle
108.10
°
β angle
108.10
°
γ angle
112.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UAg5Se8
U
1.00 · 7.1%
Ag
5.00 · 35.7%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-0.2507
eV/atom
Corrected total energy
-56.9792
eV
Raw total energy
-56.9792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_113_spg82

Decomposition

USe3 UAg7Se6 Se

Computed at

2023-08-11 07:48:56.636530

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: agm006116654).

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 agm006116654
data_agm006116654
_cell_length_a     7.59660
_cell_length_b     7.59660
_cell_length_c     7.59660
_cell_angle_alpha  108.10050
_cell_angle_beta   108.10050
_cell_angle_gamma  112.24888
_cell_volume       336.87236
_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 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.79969 0.20002 0.99996 1.00000
  Ag2 Ag 0.79998 0.79994 0.59967 1.00000
  Ag3 Ag 0.20006 0.79973 0.00004 1.00000
  Ag4 Ag 0.50000 0.50000 0.00000 1.00000
  Ag5 Ag 0.20027 0.20031 0.40033 1.00000
  Se1 Se 0.95622 0.76802 0.18847 1.00000
  Se2 Se 0.23198 0.42045 0.18820 1.00000
  Se3 Se 0.56016 0.92601 0.36585 1.00000
  Se4 Se 0.07399 0.43983 0.63415 1.00000
  Se5 Se 0.80568 0.43984 0.36585 1.00000
  Se6 Se 0.23226 0.04378 0.81180 1.00000
  Se7 Se 0.57955 0.76774 0.81153 1.00000
  Se8 Se 0.56017 0.19432 0.63415 1.00000
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