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Pm2PuScSb4

Alexandria ALEX

Alex-ID: agm004841129 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Pm2PuScSb4
Alex-ID
agm004841129
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
240.31
ų
Cell a
4.4100
Å
Cell b
7.5979
Å
Cell c
7.6074
Å
α angle
109.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2PuScSb4
Pm
2.00 · 25.0%
Pu
1.00 · 12.5%
Sc
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.9520
eV/atom
Corrected total energy
-54.2706
eV
Raw total energy
-54.2706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
15.8682
Total magnetisation
5.0309
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Pu3ScSb5 PmSb Pu4Sb3 ScSb

Computed at

2022-07-20 08:05:01.968848

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: agm004841129).

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 agm004841129
data_agm004841129
_cell_length_a     4.41003
_cell_length_b     7.59792
_cell_length_c     7.60742
_cell_angle_alpha  109.47787
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.31435
_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
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.23763 0.23329 1.00000
  Sb2 Sb 0.50000 0.76237 0.76671 1.00000
  Sb3 Sb 0.00000 0.24695 0.76166 1.00000
  Sb4 Sb 0.00000 0.75305 0.23834 1.00000
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