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AcPm4Pr2Ho

Alexandria ALEX

Alex-ID: agm004867445 · Space group: C2/c (#15)

Basic Information

Formula
AcPm4Pr2Ho
Alex-ID
agm004867445
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
580.61
ų
Cell a
9.7591
Å
Cell b
9.7591
Å
Cell c
12.0942
Å
α angle
128.19
°
β angle
128.19
°
γ angle
88.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPm4Pr2Ho
Ac
2.00 · 12.5%
Pm
8.00 · 50.0%
Pr
4.00 · 25.0%
Ho
2.00 · 12.5%

Energy & Stability

Energy above hull
0.4093
eV/atom
Formation energy
0.3815
eV/atom
Corrected total energy
-68.4108
eV
Raw total energy
-68.4108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
36.3547
Total magnetisation
0.0059
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

Pm2Ho7 Pm2Pr Ac12Pm5Pr Pr

Computed at

2022-07-19 11:38:38.393195

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: agm004867445).

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 agm004867445
data_agm004867445
_cell_length_a     9.75910
_cell_length_b     9.75910
_cell_length_c     12.09419
_cell_angle_alpha  128.18917
_cell_angle_beta   128.18926
_cell_angle_gamma  88.56017
_cell_volume       580.61295
_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
  Ac1 Ac 0.00000 0.50000 0.00001 1.00000
  Ac2 Ac 1.00000 0.50000 0.49999 1.00000
  Pm1 Pm 0.25728 0.77084 0.01371 1.00000
  Pm2 Pm 0.72915 0.24272 0.48629 1.00000
  Pm3 Pm 0.27084 0.75727 0.51371 1.00000
  Pm4 Pm 0.74274 0.22916 0.98629 1.00000
  Pm5 Pm 0.72406 0.73894 0.97581 1.00000
  Pm6 Pm 0.76106 0.77594 0.52419 1.00000
  Pm7 Pm 0.23894 0.22407 0.47581 1.00000
  Pm8 Pm 0.27593 0.26106 0.02419 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.50000 0.50000 1.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.99999 0.00000 1.00000 1.00000
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