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Np2GaRh3

Alexandria ALEX

Alex-ID: agm005684242 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Np2GaRh3
Alex-ID
agm005684242
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
210.26
ų
Cell a
5.5873
Å
Cell b
5.5873
Å
Cell c
7.7772
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2GaRh3
Np
4.00 · 33.3%
Ga
2.00 · 16.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.5141
eV/atom
Corrected total energy
-108.0991
eV
Raw total energy
-108.0991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
23.6485
Total magnetisation
14.1717
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

Np2GaRh3

Computed at

2023-08-18 01:33:44.155410

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: agm005684242).

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 agm005684242
data_agm005684242
_cell_length_a     5.58730
_cell_length_b     5.58730
_cell_length_c     7.77719
_cell_angle_alpha  89.99965
_cell_angle_beta   90.00006
_cell_angle_gamma  119.99999
_cell_volume       210.26030
_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 0.66667 0.33333 0.42611 1.00000
  Np2 Np 0.33333 0.66666 0.57389 1.00000
  Np3 Np 0.33333 0.66667 0.92611 1.00000
  Np4 Np 0.66667 0.33333 0.07389 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.17142 0.34284 0.25000 1.00000
  Rh2 Rh 0.34284 0.17142 0.75000 1.00000
  Rh3 Rh 0.82858 0.65716 0.75000 1.00000
  Rh4 Rh 0.17142 0.82858 0.25000 1.00000
  Rh5 Rh 0.82858 0.17142 0.75000 1.00000
  Rh6 Rh 0.65716 0.82858 0.25000 1.00000
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