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Ho2Pu2Sc5

Alexandria ALEX

Alex-ID: agm009444367 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Pu2Sc5
Alex-ID
agm009444367
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.80
ų
Cell a
3.3500
Å
Cell b
8.8732
Å
Cell c
8.2663
Å
α angle
103.07
°
β angle
89.98
°
γ angle
100.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Pu2Sc5
Ho
2.00 · 22.2%
Pu
2.00 · 22.2%
Sc
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
0.0632
eV/atom
Corrected total energy
-68.9101
eV
Raw total energy
-68.9101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
20.3794
Total magnetisation
11.4994
μB

Additional Information

Prototype ID

A2B2C5_979_spg2

Decomposition

Ho Pu Sc

Computed at

2024-03-07 23:10:05.895935

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: agm009444367).

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 agm009444367
data_agm009444367
_cell_length_a     3.35002
_cell_length_b     8.87320
_cell_length_c     8.26628
_cell_angle_alpha  103.06779
_cell_angle_beta   89.97922
_cell_angle_gamma  100.90624
_cell_volume       234.80112
_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 0.59166 0.18323 0.33990 1.00000
  Ho2 Ho 0.40834 0.81677 0.66010 1.00000
  Pu1 Pu 0.33228 0.66385 0.99505 1.00000
  Pu2 Pu 0.66772 0.33615 0.00495 1.00000
  Sc1 Sc 0.73960 0.47932 0.66550 1.00000
  Sc2 Sc 0.26040 0.52068 0.33450 1.00000
  Sc3 Sc 0.92211 0.84463 0.32310 1.00000
  Sc4 Sc 0.07789 0.15537 0.67690 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
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