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PuAg3Se4

Alexandria ALEX

Alex-ID: agm006013607 · Space group: I4/mmm (#139)

Basic Information

Formula
PuAg3Se4
Alex-ID
agm006013607
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
182.19
ų
Cell a
5.6742
Å
Cell b
5.6742
Å
Cell c
6.9368
Å
α angle
114.14
°
β angle
114.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAg3Se4
Se
4.00 · 50.0%
Ag
3.00 · 37.5%
Pu
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
-0.4792
eV/atom
Corrected total energy
-40.6813
eV
Raw total energy
-40.6813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
10.6983
Total magnetisation
3.8844
μB

Additional Information

Prototype ID

AB3C4_3_spg139

Decomposition

AgSe2 Ag2Se PuSe2

Computed at

2023-10-20 03:11:53

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: agm006013607).

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 agm006013607
data_agm006013607
_cell_length_a     5.67418
_cell_length_b     5.67418
_cell_length_c     6.93677
_cell_angle_alpha  114.14202
_cell_angle_beta   114.14202
_cell_angle_gamma  89.99603
_cell_volume       182.18996
_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
  Se1 Se 1.00000 0.50000 1.00000 1.00000
  Se2 Se 0.50000 1.00000 1.00000 1.00000
  Se3 Se 0.25086 0.25086 0.50173 1.00000
  Se4 Se 0.74914 0.74914 0.49827 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
  Ag3 Ag 0.25000 0.75000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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