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Pu2SbH

Alexandria ALEX

Alex-ID: agm005686812 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Pu2SbH
Alex-ID
agm005686812
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
161.68
ų
Cell a
4.2391
Å
Cell b
4.6508
Å
Cell c
8.5239
Å
α angle
105.83
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2SbH
Pu
4.00 · 50.0%
Sb
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1364
eV/atom
Formation energy
-0.4676
eV/atom
Corrected total energy
-75.7927
eV
Raw total energy
-75.7926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
25.6492
Total magnetisation
-11.4235
μB

Additional Information

Prototype ID

ABC2_645_spg65

Decomposition

Pu2SbH

Computed at

2023-07-10 04:50:05.319156

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: agm005686812).

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 agm005686812
data_agm005686812
_cell_length_a     4.23913
_cell_length_b     4.65077
_cell_length_c     8.52385
_cell_angle_alpha  105.83151
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.67531
_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
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  Pu3 Pu 0.50000 0.68751 0.37503 1.00000
  Pu4 Pu 0.50000 0.31249 0.62497 1.00000
  Sb1 Sb 0.00000 0.85310 0.70619 1.00000
  Sb2 Sb 0.00000 0.14690 0.29381 1.00000
  H1 H 0.50000 0.55530 0.11059 1.00000
  H2 H 0.50000 0.44470 0.88941 1.00000
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