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Pm2Ho3Np

Alexandria ALEX

Alex-ID: agm034891706 · Space group: P4/mmm (#123)

Basic Information

Formula
Pm2Ho3Np
Alex-ID
agm034891706
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
185.47
ų
Cell a
3.4941
Å
Cell b
3.4941
Å
Cell c
15.1918
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Ho3Np
Pm
2.00 · 33.3%
Ho
3.00 · 50.0%
Np
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2170
eV/atom
Formation energy
0.2129
eV/atom
Corrected total energy
-34.9002
eV
Raw total energy
-34.9002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1688
Total magnetisation
-4.6118
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

Pm3Ho5 Pm Np

Computed at

2025-04-13 17:17:33

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: agm034891706).

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 agm034891706
data_agm034891706
_cell_length_a     3.49409
_cell_length_b     3.49409
_cell_length_c     15.19180
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.47119
_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 0.82917 1.00000
  Pm2 Pm 0.50000 0.50000 0.17083 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.65488 1.00000
  Ho3 Ho 0.00000 0.00000 0.34512 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
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