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UCuAsSe

Alexandria ALEX

Alex-ID: agm005203496 · Space group: P4/nmm (#129)

Basic Information

Formula
UCuAsSe
Alex-ID
agm005203496
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
154.13
ų
Cell a
4.1678
Å
Cell b
4.1678
Å
Cell c
8.8729
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCuAsSe
U
2.00 · 25.0%
Cu
2.00 · 25.0%
As
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2042
eV/atom
Formation energy
-0.5192
eV/atom
Corrected total energy
-51.3298
eV
Raw total energy
-51.3298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1681
Total magnetisation
4.2752
μB

Additional Information

Prototype ID

ABCD_0_spg129

Decomposition

UAsSe Cu

Computed at

2022-07-10 11:13:18.787955

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: agm005203496).

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 agm005203496
data_agm005203496
_cell_length_a     4.16782
_cell_length_b     4.16782
_cell_length_c     8.87287
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       154.12792
_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 0.50000 0.00000 0.72809 1.00000
  U2 U 0.00000 0.50000 0.27191 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  As1 As 0.00000 0.50000 0.83491 1.00000
  As2 As 0.50000 0.00000 0.16509 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
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