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Pm5(NdHo)2

Alexandria ALEX

Alex-ID: agm010064336 · Space group: P-1 (#2)

Basic Information

Formula
Pm5(NdHo)2
Alex-ID
agm010064336
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
304.22
ų
Cell a
6.2793
Å
Cell b
6.2914
Å
Cell c
8.1182
Å
α angle
75.05
°
β angle
82.48
°
γ angle
80.41
°

Composition

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

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
0.0181
eV/atom
Corrected total energy
-42.2916
eV
Raw total energy
-42.2916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_296_spg12

Decomposition

Pm3NdHo4 Pm Pm2Nd

Computed at

2024-05-14 17:07:26.383916

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: agm010064336).

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 agm010064336
data_agm010064336
_cell_length_a     6.27927
_cell_length_b     6.29142
_cell_length_c     8.11816
_cell_angle_alpha  75.04673
_cell_angle_beta   82.48339
_cell_angle_gamma  80.40911
_cell_volume       304.21973
_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 0.22425 0.11169 0.55538 1.00000
  Pm2 Pm 0.77575 0.88831 0.44462 1.00000
  Pm3 Pm 0.11160 0.55767 0.77973 1.00000
  Pm4 Pm 0.88840 0.44233 0.22027 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.33281 0.66723 0.33052 1.00000
  Nd2 Nd 0.66719 0.33277 0.66948 1.00000
  Ho1 Ho 0.44500 0.22250 0.10932 1.00000
  Ho2 Ho 0.55500 0.77750 0.89068 1.00000
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