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Ho7Lu3Pu2

Alexandria ALEX

Alex-ID: agm101655464 · Space group: R-3 (#148)

Basic Information

Formula
Ho7Lu3Pu2
Alex-ID
agm101655464
Elements
3
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
358.37
ų
Cell a
6.0647
Å
Cell b
6.0659
Å
Cell c
11.7822
Å
α angle
75.07
°
β angle
75.09
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho7Lu3Pu2
Ho
7.00 · 58.3%
Lu
3.00 · 25.0%
Pu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0547
eV/atom
Formation energy
0.0537
eV/atom
Corrected total energy
-73.6323
eV
Raw total energy
-73.6322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
26.1768
Total magnetisation
12.2853
μB

Additional Information

Prototype ID

A2B3C7_696_spg8

Decomposition

Ho HoLu3 Pu

Computed at

2025-05-16 14:37:18

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: agm101655464).

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 agm101655464
data_agm101655464
_cell_length_a     6.06465
_cell_length_b     6.06593
_cell_length_c     11.78220
_cell_angle_alpha  75.06530
_cell_angle_beta   75.09061
_cell_angle_gamma  59.99390
_cell_volume       358.37166
_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 0.50000 1.00000
  Ho2 Ho 0.58086 0.25265 0.24782 1.00000
  Ho3 Ho 0.91900 0.58059 0.24783 1.00000
  Ho4 Ho 0.25290 0.91866 0.24781 1.00000
  Ho5 Ho 0.41914 0.74735 0.75218 1.00000
  Ho6 Ho 0.74710 0.08134 0.75219 1.00000
  Ho7 Ho 0.08100 0.41941 0.75217 1.00000
  Lu1 Lu 0.00000 0.00000 0.00000 1.00000
  Lu2 Lu 0.83400 0.83400 0.49796 1.00000
  Lu3 Lu 0.16600 0.16600 0.50204 1.00000
  Pu1 Pu 0.66648 0.66634 0.00072 1.00000
  Pu2 Pu 0.33352 0.33366 0.99928 1.00000
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