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PrNpSe2S

Alexandria ALEX

Alex-ID: agm005014714 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
PrNpSe2S
Alex-ID
agm005014714
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
264.68
ų
Cell a
4.1029
Å
Cell b
6.9654
Å
Cell c
9.6914
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNpSe2S
Pr
2.00 · 20.0%
Np
2.00 · 20.0%
Se
4.00 · 40.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
-1.7182
eV/atom
Corrected total energy
-74.8486
eV
Raw total energy
-73.5217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
16.7647
Total magnetisation
7.9531
μB

Additional Information

Prototype ID

ABCD2_1597_spg63

Decomposition

Pr2Se3 Np2S3 Np2Se3

Computed at

2022-08-05 01:19:06.658015

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: agm005014714).

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 agm005014714
data_agm005014714
_cell_length_a     4.10294
_cell_length_b     6.96540
_cell_length_c     9.69136
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.12894
_cell_volume       264.68115
_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 0.26316 0.52631 0.75000 1.00000
  Pr2 Pr 0.73684 0.47369 0.25000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.64514 0.29028 0.56532 1.00000
  Se2 Se 0.35486 0.70972 0.43468 1.00000
  Se3 Se 0.35486 0.70972 0.06532 1.00000
  Se4 Se 0.64514 0.29028 0.93468 1.00000
  S1 S 0.91223 0.82447 0.75000 1.00000
  S2 S 0.08777 0.17553 0.25000 1.00000
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