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PrSm(NpNb2)2

Alexandria ALEX

Alex-ID: agm017246671 · Space group: P4/mmm (#123)

Basic Information

Formula
PrSm(NpNb2)2
Alex-ID
agm017246671
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
181.95
ų
Cell a
4.3405
Å
Cell b
4.3405
Å
Cell c
9.6578
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm(NpNb2)2
Pr
1.00 · 12.5%
Sm
1.00 · 12.5%
Np
2.00 · 25.0%
Nb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6334
eV/atom
Formation energy
0.6328
eV/atom
Corrected total energy
-70.6058
eV
Raw total energy
-70.6058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
15.6611
Total magnetisation
7.8165
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Pr PrSm4 Np Nb

Computed at

2024-10-22 10:43:29.792315

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: agm017246671).

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 agm017246671
data_agm017246671
_cell_length_a     4.34052
_cell_length_b     4.34052
_cell_length_c     9.65783
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.95420
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.50000 0.00000 0.74739 1.00000
  Nb2 Nb 0.50000 0.00000 0.25261 1.00000
  Nb3 Nb 0.00000 0.50000 0.25261 1.00000
  Nb4 Nb 0.00000 0.50000 0.74739 1.00000
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