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UNiAgSe3

Alexandria ALEX

Alex-ID: agm005033481 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
UNiAgSe3
Alex-ID
agm005033481
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
272.02
ų
Cell a
3.9812
Å
Cell b
7.4986
Å
Cell c
9.2915
Å
α angle
101.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UNiAgSe3
U
2.00 · 16.7%
Ni
2.00 · 16.7%
Ag
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0759
eV/atom
Formation energy
-0.5941
eV/atom
Corrected total energy
-67.9198
eV
Raw total energy
-67.9198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
12.6673
Total magnetisation
2.5207
μB

Additional Information

Prototype ID

ABCD3_379_spg11

Decomposition

U8NiSe17 Ni3Se2 Ni3Se4 Ag

Computed at

2022-07-06 11:45:36.210426

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: agm005033481).

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 agm005033481
data_agm005033481
_cell_length_a     3.98121
_cell_length_b     7.49858
_cell_length_c     9.29152
_cell_angle_alpha  101.28836
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.01736
_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 0.67519 0.17396 1.00000
  U2 U 0.75000 0.32481 0.82604 1.00000
  Ni1 Ni 0.25000 0.08583 0.58453 1.00000
  Ni2 Ni 0.75000 0.91417 0.41547 1.00000
  Ag1 Ag 0.25000 0.16555 0.29876 1.00000
  Ag2 Ag 0.75000 0.83445 0.70124 1.00000
  Se1 Se 0.75000 0.92498 0.15236 1.00000
  Se2 Se 0.25000 0.07502 0.84764 1.00000
  Se3 Se 0.25000 0.75306 0.47325 1.00000
  Se4 Se 0.75000 0.24694 0.52675 1.00000
  Se5 Se 0.75000 0.39926 0.14489 1.00000
  Se6 Se 0.25000 0.60074 0.85511 1.00000
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