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UCoSe3

Alexandria ALEX

Alex-ID: agm005268175 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
UCoSe3
Alex-ID
agm005268175
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
401.01
ų
Cell a
6.1482
Å
Cell b
7.2203
Å
Cell c
9.0334
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCoSe3
U
4.00 · 20.0%
Co
4.00 · 20.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-0.7423
eV/atom
Corrected total energy
-130.3819
eV
Raw total energy
-130.3819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
23.3744
Total magnetisation
12.0654
μB

Additional Information

Prototype ID

ABC3_9681_spg62

Decomposition

U8CoSe17 Co9Se8 CoSe2

Computed at

2024-02-19 11:02:37

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: agm005268175).

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 agm005268175
data_agm005268175
_cell_length_a     6.14820
_cell_length_b     7.22031
_cell_length_c     9.03337
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       401.00843
_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 0.92318 0.87035 0.25000 1.00000
  U2 U 0.57682 0.37035 0.25000 1.00000
  U3 U 0.07682 0.12965 0.75000 1.00000
  U4 U 0.42318 0.62965 0.75000 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.50000 1.00000
  Co4 Co 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.14672 0.53408 0.25000 1.00000
  Se2 Se 0.35328 0.03408 0.25000 1.00000
  Se3 Se 0.85328 0.46592 0.75000 1.00000
  Se4 Se 0.64672 0.96592 0.75000 1.00000
  Se5 Se 0.15269 0.82307 0.54977 1.00000
  Se6 Se 0.34731 0.32307 0.95023 1.00000
  Se7 Se 0.84731 0.17693 0.04977 1.00000
  Se8 Se 0.65269 0.67693 0.45023 1.00000
  Se9 Se 0.84731 0.17693 0.45023 1.00000
  Se10 Se 0.65269 0.67693 0.04977 1.00000
  Se11 Se 0.15269 0.82307 0.95023 1.00000
  Se12 Se 0.34731 0.32307 0.54977 1.00000
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