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UCr2(AgSe2)3

Alexandria ALEX

Alex-ID: agm004635952 · Space group: C2/m (#12)

Basic Information

Formula
UCr2(AgSe2)3
Alex-ID
agm004635952
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.14
ų
Cell a
6.6845
Å
Cell b
6.6845
Å
Cell c
7.2237
Å
α angle
95.25
°
β angle
95.25
°
γ angle
120.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCr2(AgSe2)3
U
1.00 · 8.3%
Cr
2.00 · 16.7%
Ag
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1265
eV/atom
Formation energy
-0.4430
eV/atom
Corrected total energy
-65.3478
eV
Raw total energy
-65.3478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0446
eV
DOS at Fermi level
5.0707
Total magnetisation
9.0081
μB

Additional Information

Prototype ID

AB2C3D6_195_spg12

Decomposition

U(CrSe3)2 Ag

Computed at

2022-06-27 03:44:41.785908

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: agm004635952).

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 agm004635952
data_agm004635952
_cell_length_a     6.68451
_cell_length_b     6.68451
_cell_length_c     7.22369
_cell_angle_alpha  95.25462
_cell_angle_beta   95.25462
_cell_angle_gamma  120.22671
_cell_volume       274.13864
_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
  Cr1 Cr 0.33695 0.66305 0.00000 1.00000
  Cr2 Cr 0.66305 0.33695 0.00000 1.00000
  Ag1 Ag 0.24030 0.75970 0.50000 1.00000
  Ag2 Ag 0.75970 0.24030 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.96283 0.60343 0.78866 1.00000
  Se2 Se 0.68420 0.68420 0.21212 1.00000
  Se3 Se 0.03717 0.39657 0.21134 1.00000
  Se4 Se 0.60343 0.96283 0.78866 1.00000
  Se5 Se 0.31580 0.31580 0.78788 1.00000
  Se6 Se 0.39657 0.03717 0.21134 1.00000
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