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BaU2PdSe5

Alexandria ALEX

Alex-ID: agm005176475 · Space group: I4/mcm (#140)

Basic Information

Formula
BaU2PdSe5
Alex-ID
agm005176475
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
452.84
ų
Cell a
7.8445
Å
Cell b
7.8445
Å
Cell c
9.2153
Å
α angle
115.19
°
β angle
115.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaU2PdSe5
Ba
2.00 · 11.1%
U
4.00 · 22.2%
Pd
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-1.2030
eV/atom
Corrected total energy
-115.9439
eV
Raw total energy
-115.9439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.6049
Total magnetisation
7.9985
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

BaUPdSe3 USe2

Computed at

2023-01-19 13:54:24.978048

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: agm005176475).

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 agm005176475
data_agm005176475
_cell_length_a     7.84449
_cell_length_b     7.84449
_cell_length_c     9.21527
_cell_angle_alpha  115.19018
_cell_angle_beta   115.19018
_cell_angle_gamma  90.00000
_cell_volume       452.83623
_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
  Ba1 Ba 0.25000 0.25000 0.50000 1.00000
  Ba2 Ba 0.75000 0.75000 0.50000 1.00000
  U1 U 0.15114 0.34886 0.00000 1.00000
  U2 U 0.65114 0.15114 1.00000 1.00000
  U3 U 0.34886 0.84886 0.00000 1.00000
  U4 U 0.84886 0.65114 0.00000 1.00000
  Pd1 Pd 0.25000 0.75000 0.50000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.96974 0.46974 0.24919 1.00000
  Se2 Se 0.72056 0.22056 0.75081 1.00000
  Se3 Se 0.03026 0.53026 0.75081 1.00000
  Se4 Se 0.22056 0.03026 0.75081 1.00000
  Se5 Se 0.53026 0.72056 0.75081 1.00000
  Se6 Se 0.77944 0.96974 0.24919 1.00000
  Se7 Se 0.46974 0.27944 0.24919 1.00000
  Se8 Se 0.27944 0.77944 0.24919 1.00000
  Se9 Se 0.50000 0.50000 0.00000 1.00000
  Se10 Se 0.00000 0.00000 0.00000 1.00000
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