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Pr2Np2Se5

Alexandria ALEX

Alex-ID: agm009014476 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Pr2Np2Se5
Alex-ID
agm009014476
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
260.79
ų
Cell a
4.2045
Å
Cell b
4.2045
Å
Cell c
17.0348
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Np2Se5
Pr
2.00 · 22.2%
Np
2.00 · 22.2%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1139
eV/atom
Formation energy
-1.4325
eV/atom
Corrected total energy
-65.7951
eV
Raw total energy
-65.7951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.0244
Total magnetisation
8.1165
μB

Additional Information

Prototype ID

A2B2C5_8_spg164

Decomposition

Pr2Se3 Np2Se Np2Se3

Computed at

2024-06-27 12:06:21.682560

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: agm009014476).

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 agm009014476
data_agm009014476
_cell_length_a     4.20450
_cell_length_b     4.20450
_cell_length_c     17.03477
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       260.79336
_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 0.66667 0.33333 0.10445 1.00000
  Pr2 Pr 0.33333 0.66667 0.89555 1.00000
  Np1 Np 0.00000 0.00000 0.30783 1.00000
  Np2 Np 0.00000 0.00000 0.69217 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.66667 0.33333 0.79085 1.00000
  Se3 Se 0.33333 0.66667 0.20915 1.00000
  Se4 Se 0.66667 0.33333 0.39183 1.00000
  Se5 Se 0.33333 0.66667 0.60817 1.00000
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