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La2PuSb3

Alexandria ALEX

Alex-ID: agm005656135 · Space group: I4/mmm (#139)

Basic Information

Formula
La2PuSb3
Alex-ID
agm005656135
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
202.22
ų
Cell a
4.5702
Å
Cell b
4.5702
Å
Cell c
10.2069
Å
α angle
102.94
°
β angle
102.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PuSb3
La
2.00 · 33.3%
Pu
1.00 · 16.7%
Sb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-1.0223
eV/atom
Corrected total energy
-42.6877
eV
Raw total energy
-42.6877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
16.8805
Total magnetisation
5.0020
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

PuSb2 Pu4Sb3 LaSb

Computed at

2023-08-24 17:22:16.282171

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: agm005656135).

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 agm005656135
data_agm005656135
_cell_length_a     4.57024
_cell_length_b     4.57020
_cell_length_c     10.20685
_cell_angle_alpha  102.93821
_cell_angle_beta   102.93705
_cell_angle_gamma  89.99766
_cell_volume       202.22153
_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
  La1 La 0.10140 0.10257 0.20810 1.00000
  La2 La 0.76726 0.76843 0.53981 1.00000
  Pu1 Pu 0.43402 0.43602 0.87395 1.00000
  Sb1 Sb 0.93399 0.93609 0.87397 1.00000
  Sb2 Sb 0.27071 0.27187 0.54669 1.00000
  Sb3 Sb 0.59798 0.59913 0.20123 1.00000
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