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Pm14HoPu

Alexandria ALEX

Alex-ID: agm005806746 · Space group: P4/mmm (#123)

Basic Information

Formula
Pm14HoPu
Alex-ID
agm005806746
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
539.98
ų
Cell a
7.2663
Å
Cell b
7.2663
Å
Cell c
10.2272
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm14HoPu
Pm
14.00 · 87.5%
Ho
1.00 · 6.3%
Pu
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
0.0419
eV/atom
Corrected total energy
-84.7485
eV
Raw total energy
-84.7485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
30.6891
Total magnetisation
6.4564
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Pm3Ho5 Pm Pu

Computed at

2023-07-19 02:34:46.741535

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: agm005806746).

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 agm005806746
data_agm005806746
_cell_length_a     7.26625
_cell_length_b     7.26625
_cell_length_c     10.22717
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99124
_cell_volume       539.97860
_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
  Pm1 Pm 0.37508 0.62492 0.50000 1.00000
  Pm2 Pm 0.87496 0.12504 0.50000 1.00000
  Pm3 Pm 0.87522 0.62534 0.00000 1.00000
  Pm4 Pm 0.87476 0.62475 0.50000 1.00000
  Pm5 Pm 0.37466 0.12478 0.00000 1.00000
  Pm6 Pm 0.37525 0.12524 0.50000 1.00000
  Pm7 Pm 0.62623 0.87623 0.75408 1.00000
  Pm8 Pm 0.62623 0.87623 0.24592 1.00000
  Pm9 Pm 0.12377 0.37377 0.75408 1.00000
  Pm10 Pm 0.12377 0.37377 0.24592 1.00000
  Pm11 Pm 0.12383 0.87617 0.75374 1.00000
  Pm12 Pm 0.12383 0.87617 0.24626 1.00000
  Pm13 Pm 0.62623 0.37377 0.75441 1.00000
  Pm14 Pm 0.62623 0.37377 0.24559 1.00000
  Ho1 Ho 0.37487 0.62513 0.00000 1.00000
  Pu1 Pu 0.87509 0.12491 0.00000 1.00000
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