Navigation

HEAS Data Platform · Materials Science Database

HoPuCd6

Alexandria ALEX

Alex-ID: agm005805854 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
HoPuCd6
Alex-ID
agm005805854
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
194.35
ų
Cell a
4.9406
Å
Cell b
6.5584
Å
Cell c
6.5584
Å
α angle
113.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoPuCd6
Ho
1.00 · 12.5%
Pu
1.00 · 12.5%
Cd
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
-0.1362
eV/atom
Corrected total energy
-25.5411
eV
Raw total energy
-25.5411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
15.1371
Total magnetisation
5.8998
μB

Additional Information

Prototype ID

ABC6_153_spg38

Decomposition

HoCd3 Ho11Cd45 PuCd2

Computed at

2023-07-24 17:15:09.636074

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: agm005805854).

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 agm005805854
data_agm005805854
_cell_length_a     4.94063
_cell_length_b     6.55837
_cell_length_c     6.55837
_cell_angle_alpha  113.85932
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.34726
_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
  Ho1 Ho 0.00000 0.11593 0.88407 1.00000
  Pu1 Pu 0.50000 0.38366 0.61634 1.00000
  Cd1 Cd 0.00000 0.06128 0.37047 1.00000
  Cd2 Cd 0.00000 0.62953 0.93872 1.00000
  Cd3 Cd 0.00000 0.57512 0.42488 1.00000
  Cd4 Cd 0.50000 0.43856 0.12974 1.00000
  Cd5 Cd 0.50000 0.87026 0.56144 1.00000
  Cd6 Cd 0.50000 0.92535 0.07465 1.00000
Get direct link