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NpSbRh2

Alexandria ALEX

Alex-ID: agm005774785 · Space group: P2_1/m (#11)

Basic Information

Formula
NpSbRh2
Alex-ID
agm005774785
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
153.84
ų
Cell a
5.0651
Å
Cell b
4.5432
Å
Cell c
7.6923
Å
α angle
90.00
°
β angle
119.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpSbRh2
Np
2.00 · 25.0%
Sb
2.00 · 25.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.4193
eV/atom
Corrected total energy
-66.8867
eV
Raw total energy
-66.8867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
15.3248
Total magnetisation
6.2603
μB

Additional Information

Prototype ID

ABC2_929_spg11

Decomposition

NpSbRh Np2SbRh5 SbRh

Computed at

2023-07-13 10:11:26.791240

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: agm005774785).

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 agm005774785
data_agm005774785
_cell_length_a     5.06511
_cell_length_b     4.54319
_cell_length_c     7.69231
_cell_angle_alpha  90.00000
_cell_angle_beta   119.65031
_cell_angle_gamma  90.00000
_cell_volume       153.83551
_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 0.98767 0.25000 0.78881 1.00000
  Np2 Np 0.01233 0.75000 0.21119 1.00000
  Sb1 Sb 0.44585 0.75000 0.70962 1.00000
  Sb2 Sb 0.55415 0.25000 0.29038 1.00000
  Rh1 Rh 0.17894 0.25000 0.46223 1.00000
  Rh2 Rh 0.82106 0.75000 0.53777 1.00000
  Rh3 Rh 0.61023 0.25000 0.93759 1.00000
  Rh4 Rh 0.38977 0.75000 0.06241 1.00000
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