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U(CuSe2)2

Alexandria ALEX

Alex-ID: agm003451607 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
U(CuSe2)2
Alex-ID
agm003451607
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
177.13
ų
Cell a
6.8931
Å
Cell b
6.8931
Å
Cell c
3.7280
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(CuSe2)2
U
1.00 · 14.3%
Cu
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1138
eV/atom
Formation energy
-0.4672
eV/atom
Corrected total energy
-36.8412
eV
Raw total energy
-36.8412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8469
Total magnetisation
1.3459
μB

Additional Information

Prototype ID

AB2C4_810_spg123

Decomposition

CuSe USe3 UCu7Se6

Computed at

2022-02-17 01:43:56.490557

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: agm003451607).

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 agm003451607
data_agm003451607
_cell_length_a     6.89307
_cell_length_b     6.89307
_cell_length_c     3.72798
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.13282
_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
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.77036 0.22964 0.50023 1.00000
  Se2 Se 0.22964 0.22964 0.49977 1.00000
  Se3 Se 0.22964 0.77036 0.50023 1.00000
  Se4 Se 0.77036 0.77036 0.49977 1.00000
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