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U2PaSe6

Alexandria ALEX

Alex-ID: agm046446580 · Space group: P-62m (#189)

Basic Information

Formula
U2PaSe6
Alex-ID
agm046446580
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
211.59
ų
Cell a
7.7232
Å
Cell b
7.7232
Å
Cell c
4.0961
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2PaSe6
U
2.00 · 22.2%
Pa
1.00 · 11.1%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-1.2018
eV/atom
Corrected total energy
-63.8352
eV
Raw total energy
-63.8352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1445
Total magnetisation
4.9966
μB

Additional Information

Prototype ID

AB2C6_3871_spg8

Decomposition

PaSe2 USe2

Computed at

2025-03-09 06:44:45

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: agm046446580).

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 agm046446580
data_agm046446580
_cell_length_a     7.72325
_cell_length_b     7.72325
_cell_length_c     4.09610
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       211.59276
_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 0.33333 0.66667 0.50000 1.00000
  U2 U 0.66667 0.33333 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.59663 0.59663 0.00000 1.00000
  Se2 Se 0.40337 0.00000 0.00000 1.00000
  Se3 Se 0.00000 0.40337 0.00000 1.00000
  Se4 Se 0.25944 0.25944 0.50000 1.00000
  Se5 Se 0.74056 0.00000 0.50000 1.00000
  Se6 Se 0.00000 0.74056 0.50000 1.00000
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