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Pr2Sm2Np5

Alexandria ALEX

Alex-ID: agm009656379 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Sm2Np5
Alex-ID
agm009656379
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.35
ų
Cell a
5.8416
Å
Cell b
5.8416
Å
Cell c
13.0785
Å
α angle
70.34
°
β angle
70.34
°
γ angle
34.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm2Np5
Pr
2.00 · 22.2%
Sm
2.00 · 22.2%
Np
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3826
eV/atom
Formation energy
0.3815
eV/atom
Corrected total energy
-80.2853
eV
Raw total energy
-80.2853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
21.8806
Total magnetisation
5.8165
μB

Additional Information

Prototype ID

A2B2C5_164_spg12

Decomposition

Pr PrSm4 Np

Computed at

2024-07-13 08:03:34.651548

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: agm009656379).

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 agm009656379
data_agm009656379
_cell_length_a     5.84162
_cell_length_b     5.84162
_cell_length_c     13.07850
_cell_angle_alpha  70.33900
_cell_angle_beta   70.33900
_cell_angle_gamma  34.79983
_cell_volume       238.34956
_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
  Pr1 Pr 0.02011 0.02011 0.32932 1.00000
  Pr2 Pr 0.97989 0.97989 0.67068 1.00000
  Sm1 Sm 0.32588 0.32588 0.21778 1.00000
  Sm2 Sm 0.67412 0.67412 0.78222 1.00000
  Np1 Np 0.31360 0.31360 0.94313 1.00000
  Np2 Np 0.68640 0.68640 0.05687 1.00000
  Np3 Np 0.69202 0.69202 0.47524 1.00000
  Np4 Np 0.30798 0.30798 0.52476 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
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