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Pm5Nd5Ho2

Alexandria ALEX

Alex-ID: agm005663307 · Space group: C2/m (#12)

Basic Information

Formula
Pm5Nd5Ho2
Alex-ID
agm005663307
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
410.31
ų
Cell a
5.1464
Å
Cell b
8.1524
Å
Cell c
10.9320
Å
α angle
72.64
°
β angle
76.39
°
γ angle
71.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Nd5Ho2
Pm
5.00 · 41.7%
Nd
5.00 · 41.7%
Ho
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
0.0170
eV/atom
Corrected total energy
-56.5683
eV
Raw total energy
-56.5683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
18.2407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Pm3NdHo4 Pm2Nd Nd

Computed at

2023-06-19 04:07:16.202964

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: agm005663307).

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 agm005663307
data_agm005663307
_cell_length_a     5.14644
_cell_length_b     8.15241
_cell_length_c     10.93203
_cell_angle_alpha  72.63993
_cell_angle_beta   76.38577
_cell_angle_gamma  71.60055
_cell_volume       410.31096
_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 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.33295 0.33389 0.00022 1.00000
  Pm3 Pm 0.41809 0.91441 0.24940 1.00000
  Pm4 Pm 0.58191 0.08559 0.75060 1.00000
  Pm5 Pm 0.66705 0.66611 0.99978 1.00000
  Nd1 Nd 0.83469 0.83119 0.49944 1.00000
  Nd2 Nd 0.25138 0.74785 0.74938 1.00000
  Nd3 Nd 0.74862 0.25215 0.25062 1.00000
  Nd4 Nd 0.16531 0.16881 0.50056 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.91634 0.41625 0.75106 1.00000
  Ho2 Ho 0.08366 0.58375 0.24894 1.00000
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