Navigation

HEAS Data Platform · Materials Science Database

Cs2Pu2Sb2H

Alexandria ALEX

Alex-ID: agm006697640 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Cs2Pu2Sb2H
Alex-ID
agm006697640
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
243.89
ų
Cell a
10.6166
Å
Cell b
10.6166
Å
Cell c
10.6166
Å
α angle
153.14
°
β angle
153.14
°
γ angle
38.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Pu2Sb2H
Cs
2.00 · 28.6%
Pu
2.00 · 28.6%
Sb
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0624
eV/atom
Formation energy
-0.4686
eV/atom
Corrected total energy
-45.1413
eV
Raw total energy
-45.1413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
15.3510
Total magnetisation
11.0014
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Cs2Sb Pu2SbH2 Cs3Sb Pu4Sb3

Computed at

2024-02-25 11:27:43

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: agm006697640).

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 agm006697640
data_agm006697640
_cell_length_a     10.61663
_cell_length_b     10.61663
_cell_length_c     10.61663
_cell_angle_alpha  153.13915
_cell_angle_beta   153.13915
_cell_angle_gamma  38.35205
_cell_volume       243.88982
_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
  Cs1 Cs 0.18411 0.18411 0.00000 1.00000
  Cs2 Cs 0.81589 0.81589 0.00000 1.00000
  Pu1 Pu 0.00000 0.50000 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.39713 0.39713 0.00000 1.00000
  Sb2 Sb 0.60287 0.60287 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
Get direct link