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NdNpRh

Alexandria ALEX

Alex-ID: agm013479752 · Space group: P2_1/m (#11)

Basic Information

Formula
NdNpRh
Alex-ID
agm013479752
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
139.54
ų
Cell a
3.7476
Å
Cell b
4.7119
Å
Cell c
8.8920
Å
α angle
117.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdNpRh
Nd
2.00 · 33.3%
Np
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1698
eV/atom
Formation energy
-0.2841
eV/atom
Corrected total energy
-51.8338
eV
Raw total energy
-51.8338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
9.5093
Total magnetisation
-2.7536
μB

Additional Information

Prototype ID

ABC_5_spg129

Decomposition

Np NdRh

Computed at

2024-06-01 13:14:19.414799

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: agm013479752).

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 agm013479752
data_agm013479752
_cell_length_a     3.74764
_cell_length_b     4.71194
_cell_length_c     8.89200
_cell_angle_alpha  117.29718
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       139.53505
_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
  Nd1 Nd 0.25000 0.37691 0.63911 1.00000
  Nd2 Nd 0.75000 0.62309 0.36089 1.00000
  Np1 Np 0.25000 0.32549 0.99528 1.00000
  Np2 Np 0.75000 0.67451 0.00472 1.00000
  Rh1 Rh 0.25000 0.07377 0.23023 1.00000
  Rh2 Rh 0.75000 0.92623 0.76977 1.00000
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