Navigation

HEAS Data Platform · Materials Science Database

Pm5(PrHo)2

Alexandria ALEX

Alex-ID: agm009293347 · Space group: C2/m (#12)

Basic Information

Formula
Pm5(PrHo)2
Alex-ID
agm009293347
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.89
ų
Cell a
6.2959
Å
Cell b
6.2959
Å
Cell c
14.9942
Å
α angle
69.48
°
β angle
69.48
°
γ angle
33.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(PrHo)2
Pm
5.00 · 55.6%
Pr
2.00 · 22.2%
Ho
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
0.0177
eV/atom
Corrected total energy
-42.3187
eV
Raw total energy
-42.3187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1554
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_164_spg12

Decomposition

Pm3Ho5 Pm2Ho7 Pm2Pr

Computed at

2024-05-15 10:11:26.455733

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: agm009293347).

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 agm009293347
data_agm009293347
_cell_length_a     6.29590
_cell_length_b     6.29590
_cell_length_c     14.99424
_cell_angle_alpha  69.48207
_cell_angle_beta   69.48207
_cell_angle_gamma  33.57724
_cell_volume       305.88833
_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 0.33764 0.33764 0.16193 1.00000
  Pm2 Pm 0.66236 0.66236 0.83807 1.00000
  Pm3 Pm 0.55936 0.55936 0.27275 1.00000
  Pm4 Pm 0.44064 0.44064 0.72725 1.00000
  Pm5 Pm 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.22041 0.22041 0.61378 1.00000
  Pr2 Pr 0.77959 0.77959 0.38622 1.00000
  Ho1 Ho 0.88642 0.88642 0.94642 1.00000
  Ho2 Ho 0.11358 0.11358 0.05358 1.00000
Get direct link