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Ho7Er12Pu

Alexandria ALEX

Alex-ID: agm005798103 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
Ho7Er12Pu
Alex-ID
agm005798103
Elements
3
Sites
20
Space group
Im-3 (#204)
Crystal system
cubic
Volume
795.24
ų
Cell a
10.1090
Å
Cell b
10.1090
Å
Cell c
10.1090
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho7Er12Pu
Ho
7.00 · 35.0%
Er
12.00 · 60.0%
Pu
1.00 · 5.0%

Energy & Stability

Energy above hull
0.8583
eV/atom
Formation energy
0.8534
eV/atom
Corrected total energy
-84.0671
eV
Raw total energy
-84.0671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
55.9747
Total magnetisation
6.8144
μB

Additional Information

Prototype ID

AB7C12_29_spg204

Decomposition

Ho7Er2 HoEr5 Pu

Computed at

2023-07-21 06:28:11.391851

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: agm005798103).

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 agm005798103
data_agm005798103
_cell_length_a     10.10895
_cell_length_b     10.10895
_cell_length_c     10.10895
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       795.23656
_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 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Ho3 Ho 0.50000 0.00000 0.50000 1.00000
  Ho4 Ho 0.50000 0.50000 0.50000 1.00000
  Ho5 Ho 0.00000 0.00000 0.50000 1.00000
  Ho6 Ho 0.50000 0.00000 0.00000 1.00000
  Ho7 Ho 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.39886 0.65342 0.74544 1.00000
  Er2 Er 0.90798 0.65342 0.25456 1.00000
  Er3 Er 0.60114 0.34658 0.25456 1.00000
  Er4 Er 0.09202 0.34658 0.74544 1.00000
  Er5 Er 0.74544 0.09202 0.34658 1.00000
  Er6 Er 0.74544 0.39886 0.65342 1.00000
  Er7 Er 0.25456 0.90798 0.65342 1.00000
  Er8 Er 0.25456 0.60114 0.34658 1.00000
  Er9 Er 0.65342 0.74544 0.39886 1.00000
  Er10 Er 0.34658 0.25456 0.60114 1.00000
  Er11 Er 0.65342 0.25456 0.90798 1.00000
  Er12 Er 0.34658 0.74544 0.09202 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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