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Pm2Nd2Ho3

Alexandria ALEX

Alex-ID: agm008733686 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Nd2Ho3
Alex-ID
agm008733686
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.76
ų
Cell a
8.0592
Å
Cell b
8.0592
Å
Cell c
8.8208
Å
α angle
68.82
°
β angle
68.82
°
γ angle
25.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd2Ho3
Pm
2.00 · 28.6%
Nd
2.00 · 28.6%
Ho
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
0.0199
eV/atom
Corrected total energy
-32.6419
eV
Raw total energy
-32.6419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_525_spg2

Decomposition

PmNd3Ho4 Pm3NdHo4 Nd

Computed at

2024-05-10 04:47:34.631232

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: agm008733686).

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 agm008733686
data_agm008733686
_cell_length_a     8.05918
_cell_length_b     8.05918
_cell_length_c     8.82077
_cell_angle_alpha  68.82293
_cell_angle_beta   68.82293
_cell_angle_gamma  25.82051
_cell_volume       231.76345
_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 0.43050 0.43050 0.21177 1.00000
  Pm2 Pm 0.56950 0.56950 0.78823 1.00000
  Nd1 Nd 0.71272 0.71272 0.35668 1.00000
  Nd2 Nd 0.28728 0.28728 0.64332 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.85597 0.85597 0.93042 1.00000
  Ho3 Ho 0.14403 0.14403 0.06958 1.00000
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