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HoPuF7

Alexandria ALEX

Alex-ID: agm024221349 · Space group: P2_1/m (#11)

Basic Information

Formula
HoPuF7
Alex-ID
agm024221349
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
306.20
ų
Cell a
6.2162
Å
Cell b
5.9664
Å
Cell c
8.4897
Å
α angle
90.00
°
β angle
103.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoPuF7
Ho
2.00 · 11.1%
Pu
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-4.1217
eV/atom
Corrected total energy
-131.8988
eV
Raw total energy
-131.8988
eV

Electronic Structure

Indirect band gap
0.5606
eV
Direct band gap
0.5630
eV
DOS at Fermi level
-1.2794
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

HoPuF7

Computed at

2024-12-03 03:46:33

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: agm024221349).

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 agm024221349
data_agm024221349
_cell_length_a     6.21618
_cell_length_b     5.96636
_cell_length_c     8.48970
_cell_angle_alpha  90.00000
_cell_angle_beta   103.47481
_cell_angle_gamma  90.00000
_cell_volume       306.19861
_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 0.64716 0.29712 0.18411 1.00000
  Ho2 Ho 0.35284 0.79712 0.81589 1.00000
  Pu1 Pu 0.81778 0.29655 0.72613 1.00000
  Pu2 Pu 0.18222 0.79655 0.27387 1.00000
  F1 F 0.50009 0.04904 0.99890 1.00000
  F2 F 0.49991 0.54904 0.00110 1.00000
  F3 F 0.91499 0.55654 0.25447 1.00000
  F4 F 0.08501 0.05654 0.74553 1.00000
  F5 F 0.92252 0.04526 0.25474 1.00000
  F6 F 0.07748 0.54526 0.74526 1.00000
  F7 F 0.43021 0.05748 0.29354 1.00000
  F8 F 0.56979 0.55748 0.70646 1.00000
  F9 F 0.77390 0.29795 0.46888 1.00000
  F10 F 0.22610 0.79795 0.53112 1.00000
  F11 F 0.86508 0.29929 0.98411 1.00000
  F12 F 0.13492 0.79929 0.01589 1.00000
  F13 F 0.41919 0.52462 0.29216 1.00000
  F14 F 0.58081 0.02462 0.70784 1.00000
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