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Pm3Np8

Alexandria ALEX

Alex-ID: agm009602807 · Space group: Immm (#71)

Basic Information

Formula
Pm3Np8
Alex-ID
agm009602807
Elements
2
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
258.45
ų
Cell a
14.3548
Å
Cell b
14.3548
Å
Cell c
14.3548
Å
α angle
165.54
°
β angle
159.51
°
γ angle
25.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Np8
Pm
3.00 · 27.3%
Np
8.00 · 72.7%

Energy & Stability

Energy above hull
0.3320
eV/atom
Formation energy
0.3320
eV/atom
Corrected total energy
-114.1257
eV
Raw total energy
-114.1257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
22.3958
Total magnetisation
-6.1471
μB

Additional Information

Prototype ID

A3B8_9_spg71

Decomposition

Np Pm

Computed at

2024-03-11 20:17:22.336018

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: agm009602807).

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 agm009602807
data_agm009602807
_cell_length_a     14.35483
_cell_length_b     14.35483
_cell_length_c     14.35483
_cell_angle_alpha  165.54309
_cell_angle_beta   159.50842
_cell_angle_gamma  25.16873
_cell_volume       258.44597
_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 0.63686 0.13686 0.50000 1.00000
  Pm2 Pm 0.36314 0.86314 0.50000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.04395 0.04395 0.00000 1.00000
  Np2 Np 0.95605 0.95605 0.00000 1.00000
  Np3 Np 0.80895 0.30895 0.50000 1.00000
  Np4 Np 0.19105 0.69105 0.50000 1.00000
  Np5 Np 0.10221 0.60221 0.50000 1.00000
  Np6 Np 0.75082 0.75082 0.00000 1.00000
  Np7 Np 0.24918 0.24918 0.00000 1.00000
  Np8 Np 0.89779 0.39779 0.50000 1.00000
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