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U2PbSe6

Alexandria ALEX

Alex-ID: agm005809308 · Space group: C2/m (#12)

Basic Information

Formula
U2PbSe6
Alex-ID
agm005809308
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.64
ų
Cell a
5.7285
Å
Cell b
5.7285
Å
Cell c
7.5296
Å
α angle
94.80
°
β angle
94.80
°
γ angle
107.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2PbSe6
U
2.00 · 22.2%
Pb
1.00 · 11.1%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1534
eV/atom
Formation energy
-0.7594
eV/atom
Corrected total energy
-54.0630
eV
Raw total energy
-54.0630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
6.2801
Total magnetisation
2.3189
μB

Additional Information

Prototype ID

AB2C6_2935_spg12

Decomposition

U(Pb3Se4)2 USe3 USe2

Computed at

2023-07-09 12:52:18.941406

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: agm005809308).

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 agm005809308
data_agm005809308
_cell_length_a     5.72845
_cell_length_b     5.72845
_cell_length_c     7.52963
_cell_angle_alpha  94.80163
_cell_angle_beta   94.80162
_cell_angle_gamma  107.22631
_cell_volume       233.64126
_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 0.25157 0.24843 0.50000 1.00000
  U2 U 0.74843 0.75157 0.50000 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.97005 0.13291 0.78668 1.00000
  Se2 Se 0.36709 0.52995 0.21332 1.00000
  Se3 Se 0.02995 0.86709 0.21332 1.00000
  Se4 Se 0.63291 0.47005 0.78668 1.00000
  Se5 Se 0.26880 0.76880 0.61860 1.00000
  Se6 Se 0.73120 0.23120 0.38140 1.00000
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