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UPdSe4

Alexandria ALEX

Alex-ID: agm003735367 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
UPdSe4
Alex-ID
agm003735367
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
286.65
ų
Cell a
6.4523
Å
Cell b
6.6107
Å
Cell c
6.8466
Å
α angle
90.00
°
β angle
101.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UPdSe4
U
2.00 · 16.7%
Pd
2.00 · 16.7%
Se
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1563
eV/atom
Formation energy
-0.5734
eV/atom
Corrected total energy
-67.7673
eV
Raw total energy
-67.7673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
10.6141
Total magnetisation
1.5757
μB

Additional Information

Prototype ID

ABC4_56_spg14

Decomposition

PdSe2 U(Pd3Se4)2 USe3

Computed at

2022-04-19 01:17:33.624157

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: agm003735367).

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 agm003735367
data_agm003735367
_cell_length_a     6.45230
_cell_length_b     6.61074
_cell_length_c     6.84660
_cell_angle_alpha  90.00000
_cell_angle_beta   101.02413
_cell_angle_gamma  90.00000
_cell_volume       286.64910
_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 0.00000 0.00000 0.00000 1.00000
  U2 U 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.85402 0.69817 0.20406 1.00000
  Se2 Se 0.64598 0.19817 0.79594 1.00000
  Se3 Se 0.26833 0.27617 0.28921 1.00000
  Se4 Se 0.23167 0.77617 0.71079 1.00000
  Se5 Se 0.14598 0.30183 0.79594 1.00000
  Se6 Se 0.35402 0.80183 0.20406 1.00000
  Se7 Se 0.73167 0.72383 0.71079 1.00000
  Se8 Se 0.76833 0.22383 0.28921 1.00000
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