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AcPuSbSe

Alexandria ALEX

Alex-ID: agm005203593 · Space group: P4/nmm (#129)

Basic Information

Formula
AcPuSbSe
Alex-ID
agm005203593
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
269.61
ų
Cell a
4.9746
Å
Cell b
4.9746
Å
Cell c
10.8947
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPuSbSe
Ac
2.00 · 25.0%
Pu
2.00 · 25.0%
Sb
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3310
eV/atom
Formation energy
-1.0384
eV/atom
Corrected total energy
-60.4137
eV
Raw total energy
-60.4137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
15.6927
Total magnetisation
11.9984
μB

Additional Information

Prototype ID

ABCD_1571_spg129

Decomposition

AcSb PuSe

Computed at

2022-07-10 18:08:23.937490

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: agm005203593).

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 agm005203593
data_agm005203593
_cell_length_a     4.97460
_cell_length_b     4.97460
_cell_length_c     10.89467
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.60708
_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
  Ac1 Ac 0.00000 0.50000 0.84433 1.00000
  Ac2 Ac 0.50000 0.00000 0.15567 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.68311 1.00000
  Sb2 Sb 0.00000 0.50000 0.31689 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
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