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Pm5Pr3Ho2

Alexandria ALEX

Alex-ID: agm005602541 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Pm5Pr3Ho2
Alex-ID
agm005602541
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
694.68
ų
Cell a
10.0151
Å
Cell b
9.9749
Å
Cell c
11.2958
Å
α angle
128.26
°
β angle
128.34
°
γ angle
66.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Pr3Ho2
Pm
10.00 · 50.0%
Pr
6.00 · 30.0%
Ho
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1823
eV/atom
Formation energy
0.1788
eV/atom
Corrected total energy
-90.9470
eV
Raw total energy
-90.9470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
33.7612
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Pm2Ho7 Pm2Pr Pr

Computed at

2023-06-25 05:22:09.566060

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: agm005602541).

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 agm005602541
data_agm005602541
_cell_length_a     10.01507
_cell_length_b     9.97491
_cell_length_c     11.29575
_cell_angle_alpha  128.26287
_cell_angle_beta   128.34066
_cell_angle_gamma  66.36397
_cell_volume       694.68479
_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 0.27191 0.52191 0.04381 1.00000
  Pm2 Pm 0.72809 0.47809 0.95619 1.00000
  Pm3 Pm 0.01995 0.76995 0.53990 1.00000
  Pm4 Pm 0.52591 0.27592 0.55182 1.00000
  Pm5 Pm 0.98005 0.23005 0.46010 1.00000
  Pm6 Pm 0.47409 0.72409 0.44818 1.00000
  Pm7 Pm 0.85806 0.61451 0.74441 1.00000
  Pm8 Pm 0.14194 0.38549 0.25559 1.00000
  Pm9 Pm 0.38635 0.12990 0.74441 1.00000
  Pm10 Pm 0.61365 0.87010 0.25559 1.00000
  Pr1 Pr 0.22914 0.97914 0.95829 1.00000
  Pr2 Pr 0.77086 0.02086 0.04171 1.00000
  Pr3 Pr 0.72670 0.46781 0.24833 1.00000
  Pr4 Pr 0.27330 0.53219 0.75167 1.00000
  Pr5 Pr 0.02163 0.78052 0.24833 1.00000
  Pr6 Pr 0.97837 0.21948 0.75167 1.00000
  Ho1 Ho 0.77877 0.01854 0.74553 1.00000
  Ho2 Ho 0.22123 0.98146 0.25447 1.00000
  Ho3 Ho 0.46677 0.72699 0.74553 1.00000
  Ho4 Ho 0.53323 0.27301 0.25447 1.00000
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