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Zr2U(AgSe3)2

Alexandria ALEX

Alex-ID: agm004584007 · Space group: C2/m (#12)

Basic Information

Formula
Zr2U(AgSe3)2
Alex-ID
agm004584007
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.64
ų
Cell a
6.8157
Å
Cell b
6.8157
Å
Cell c
7.0476
Å
α angle
93.55
°
β angle
93.55
°
γ angle
119.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2U(AgSe3)2
Zr
2.00 · 18.2%
U
1.00 · 9.1%
Ag
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1280
eV/atom
Formation energy
-0.9064
eV/atom
Corrected total energy
-65.0008
eV
Raw total energy
-65.0008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
8.4507
Total magnetisation
3.3539
μB

Additional Information

Prototype ID

AB2C2D6_657_spg12

Decomposition

USe2 ZrSe2 Ag

Computed at

2022-06-24 23:01:39.860531

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: agm004584007).

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 agm004584007
data_agm004584007
_cell_length_a     6.81571
_cell_length_b     6.81571
_cell_length_c     7.04761
_cell_angle_alpha  93.54661
_cell_angle_beta   93.54661
_cell_angle_gamma  119.89800
_cell_volume       281.64457
_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
  Zr1 Zr 0.34069 0.65931 0.50000 1.00000
  Zr2 Zr 0.65931 0.34069 0.50000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.88103 0.11897 0.00000 1.00000
  Ag2 Ag 0.11897 0.88103 0.00000 1.00000
  Se1 Se 0.68459 0.68459 0.73661 1.00000
  Se2 Se 0.02698 0.38253 0.72584 1.00000
  Se3 Se 0.31541 0.31541 0.26339 1.00000
  Se4 Se 0.38253 0.02698 0.72584 1.00000
  Se5 Se 0.97302 0.61747 0.27416 1.00000
  Se6 Se 0.61747 0.97302 0.27416 1.00000
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