Navigation

HEAS Data Platform · Materials Science Database

CaPu5Sb6

Alexandria ALEX

Alex-ID: agm003678063 · Space group: C2/m (#12)

Basic Information

Formula
CaPu5Sb6
Alex-ID
agm003678063
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.98
ų
Cell a
7.6835
Å
Cell b
7.6913
Å
Cell c
7.6875
Å
α angle
59.98
°
β angle
80.42
°
γ angle
70.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPu5Sb6
Ca
1.00 · 8.3%
Pu
5.00 · 41.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
-0.6242
eV/atom
Corrected total energy
-105.8865
eV
Raw total energy
-105.8865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
68.5296
Total magnetisation
-24.3887
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Ca5Sb4 PuSb2 Pu4Sb3

Computed at

2022-04-09 21:55:21.185006

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: agm003678063).

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 agm003678063
data_agm003678063
_cell_length_a     7.68346
_cell_length_b     7.69133
_cell_length_c     7.68746
_cell_angle_alpha  59.98336
_cell_angle_beta   80.42308
_cell_angle_gamma  70.57481
_cell_volume       370.97646
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.16324 0.67353 1.00000
  Pu2 Pu 1.00000 0.33238 0.33524 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  Pu4 Pu 0.00000 0.66762 0.66476 1.00000
  Pu5 Pu 0.50000 0.83676 0.32647 1.00000
  Sb1 Sb 0.74575 0.08506 0.34051 1.00000
  Sb2 Sb 0.25425 0.57443 0.34051 1.00000
  Sb3 Sb 0.25127 0.25707 1.00000 1.00000
  Sb4 Sb 0.74873 0.74293 0.00000 1.00000
  Sb5 Sb 0.74575 0.42557 0.65949 1.00000
  Sb6 Sb 0.25425 0.91494 0.65949 1.00000
Get direct link