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UNi2(AgSe2)3

Alexandria ALEX

Alex-ID: agm004635850 · Space group: C2/m (#12)

Basic Information

Formula
UNi2(AgSe2)3
Alex-ID
agm004635850
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.72
ų
Cell a
6.4023
Å
Cell b
6.4023
Å
Cell c
7.0156
Å
α angle
97.89
°
β angle
97.89
°
γ angle
119.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UNi2(AgSe2)3
U
1.00 · 8.3%
Ni
2.00 · 16.7%
Ag
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0768
eV/atom
Formation energy
-0.3591
eV/atom
Corrected total energy
-56.6628
eV
Raw total energy
-56.6628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
10.3605
Total magnetisation
-1.0404
μB

Additional Information

Prototype ID

AB2C3D6_266_spg12

Decomposition

UAg7Se6 U8NiSe17 Ni3Se4 Ag

Computed at

2022-06-28 05:37:21.531123

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: agm004635850).

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 agm004635850
data_agm004635850
_cell_length_a     6.40231
_cell_length_b     6.40231
_cell_length_c     7.01558
_cell_angle_alpha  97.89283
_cell_angle_beta   97.89283
_cell_angle_gamma  119.15665
_cell_volume       241.71766
_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
  Ni1 Ni 0.32990 0.67010 0.00000 1.00000
  Ni2 Ni 0.67010 0.32990 0.00000 1.00000
  Ag1 Ag 0.13535 0.86465 0.50000 1.00000
  Ag2 Ag 0.86465 0.13535 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.94060 0.57213 0.77716 1.00000
  Se2 Se 0.68920 0.68920 0.20839 1.00000
  Se3 Se 0.05940 0.42787 0.22284 1.00000
  Se4 Se 0.57213 0.94060 0.77716 1.00000
  Se5 Se 0.31080 0.31080 0.79161 1.00000
  Se6 Se 0.42787 0.05940 0.22284 1.00000
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