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NpGa2Rh

Alexandria ALEX

Alex-ID: agm002276211 · Space group: P2_1/m (#11)

Basic Information

Formula
NpGa2Rh
Alex-ID
agm002276211
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
145.83
ų
Cell a
4.4359
Å
Cell b
5.4588
Å
Cell c
6.7971
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpGa2Rh
Np
2.00 · 25.0%
Rh
2.00 · 25.0%
Ga
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-0.4175
eV/atom
Corrected total energy
-56.0414
eV
Raw total energy
-56.0414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
14.4616
Total magnetisation
7.7624
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

Np2(Ga3Rh)3 GaRh Np

Computed at

2018-12-31 13:04:48

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: agm002276211).

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 agm002276211
data_agm002276211
_cell_length_a     4.43595
_cell_length_b     5.45883
_cell_length_c     6.79709
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.62529
_cell_volume       145.82848
_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 0.09111 0.15915 0.75000 1.00000
  Np2 Np 0.90889 0.84085 0.25000 1.00000
  Rh1 Rh 0.77193 0.60205 0.75000 1.00000
  Rh2 Rh 0.22807 0.39795 0.25000 1.00000
  Ga1 Ga 0.34737 0.73280 0.94633 1.00000
  Ga2 Ga 0.34737 0.73280 0.55367 1.00000
  Ga3 Ga 0.65263 0.26720 0.05367 1.00000
  Ga4 Ga 0.65263 0.26720 0.44633 1.00000
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