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UCoAsSe

Alexandria ALEX

Alex-ID: agm005203565 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
UCoAsSe
Alex-ID
agm005203565
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
143.91
ų
Cell a
4.0829
Å
Cell b
4.0829
Å
Cell c
8.6329
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCoAsSe
U
2.00 · 25.0%
Co
2.00 · 25.0%
As
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1360
eV/atom
Formation energy
-0.6191
eV/atom
Corrected total energy
-58.0567
eV
Raw total energy
-58.0567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8105
Total magnetisation
4.4857
μB

Additional Information

Prototype ID

ABCD_0_spg129

Decomposition

U6Co20As13 CoAs U3Co3As4 U2Se3

Computed at

2022-07-10 10:50:22.629112

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: agm005203565).

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 agm005203565
data_agm005203565
_cell_length_a     4.08289
_cell_length_b     4.08289
_cell_length_c     8.63287
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       143.90960
_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 0.74466 1.00000
  U2 U 0.00000 0.50000 0.25534 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  As1 As 0.00000 0.50000 0.84920 1.00000
  As2 As 0.50000 0.00000 0.15080 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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