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Pm(NdHo)2

Alexandria ALEX

Alex-ID: agm012519905 · Space group: R-3m (#166)

Basic Information

Formula
Pm(NdHo)2
Alex-ID
agm012519905
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
166.82
ų
Cell a
14.8287
Å
Cell b
14.8287
Å
Cell c
14.8287
Å
α angle
14.03
°
β angle
14.03
°
γ angle
14.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(NdHo)2
Pm
1.00 · 20.0%
Nd
2.00 · 40.0%
Ho
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
0.0165
eV/atom
Corrected total energy
-23.3698
eV
Raw total energy
-23.3698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8396
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_391_spg12

Decomposition

PmNd3Ho4 Pm3NdHo4 Nd

Computed at

2025-04-16 03:06:32

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: agm012519905).

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 agm012519905
data_agm012519905
_cell_length_a     14.82867
_cell_length_b     14.82867
_cell_length_c     14.82867
_cell_angle_alpha  14.03131
_cell_angle_beta   14.03131
_cell_angle_gamma  14.03131
_cell_volume       166.82212
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.59865 0.59865 0.59865 1.00000
  Nd2 Nd 0.40135 0.40135 0.40135 1.00000
  Ho1 Ho 0.19889 0.19889 0.19889 1.00000
  Ho2 Ho 0.80111 0.80111 0.80111 1.00000
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