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PmU2Se5

Alexandria ALEX

Alex-ID: agm003477645 · Space group: I4/mcm (#140)

Basic Information

Formula
PmU2Se5
Alex-ID
agm003477645
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
375.47
ų
Cell a
7.4207
Å
Cell b
7.4207
Å
Cell c
8.6038
Å
α angle
115.55
°
β angle
115.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmU2Se5
Pm
2.00 · 12.5%
U
4.00 · 25.0%
Se
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
-1.3226
eV/atom
Corrected total energy
-110.7209
eV
Raw total energy
-110.7209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
8.4571
Total magnetisation
1.9403
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

U7Se12 USe2 Pm2Se3

Computed at

2022-02-23 02:54:36.658792

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: agm003477645).

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 agm003477645
data_agm003477645
_cell_length_a     7.42073
_cell_length_b     7.42073
_cell_length_c     8.60377
_cell_angle_alpha  115.54685
_cell_angle_beta   115.54685
_cell_angle_gamma  90.00000
_cell_volume       375.47312
_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
  Pm1 Pm 0.75000 0.75000 0.50000 1.00000
  Pm2 Pm 0.25000 0.25000 0.50000 1.00000
  U1 U 0.11651 0.38349 1.00000 1.00000
  U2 U 0.61651 0.11651 1.00000 1.00000
  U3 U 0.38349 0.88349 0.00000 1.00000
  U4 U 0.88349 0.61651 0.00000 1.00000
  Se1 Se 0.52566 0.68384 0.70949 1.00000
  Se2 Se 0.81616 0.97434 0.29051 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
  Se4 Se 0.50000 0.50000 0.00000 1.00000
  Se5 Se 0.18384 0.02566 0.70949 1.00000
  Se6 Se 0.68384 0.18384 0.70949 1.00000
  Se7 Se 0.02566 0.52566 0.70949 1.00000
  Se8 Se 0.31616 0.81616 0.29051 1.00000
  Se9 Se 0.97434 0.47434 0.29051 1.00000
  Se10 Se 0.47434 0.31616 0.29051 1.00000
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