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NpAsRhSe

Alexandria ALEX

Alex-ID: agm005203563 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
NpAsRhSe
Alex-ID
agm005203563
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
155.19
ų
Cell a
4.1005
Å
Cell b
4.1005
Å
Cell c
9.2294
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAsRhSe
Np
2.00 · 25.0%
As
2.00 · 25.0%
Rh
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1614
eV/atom
Formation energy
-0.6804
eV/atom
Corrected total energy
-62.3078
eV
Raw total energy
-62.3078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7349
Total magnetisation
7.7173
μB

Additional Information

Prototype ID

ABCD_0_spg129

Decomposition

Np3(AsRh)4 Np6As19Rh30 As2Rh Np2Se3

Computed at

2022-07-10 09:18:55.275529

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: agm005203563).

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 agm005203563
data_agm005203563
_cell_length_a     4.10053
_cell_length_b     4.10053
_cell_length_c     9.22944
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       155.18726
_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
  Np1 Np 0.50000 0.00000 0.72825 1.00000
  Np2 Np 0.00000 0.50000 0.27175 1.00000
  As1 As 0.00000 0.50000 0.83682 1.00000
  As2 As 0.50000 0.00000 0.16318 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
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