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Nd8NpGa4

Alexandria ALEX

Alex-ID: agm097745175 · Space group: Pm (#6)

Basic Information

Formula
Nd8NpGa4
Alex-ID
agm097745175
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
375.57
ų
Cell a
4.9724
Å
Cell b
9.4681
Å
Cell c
8.6187
Å
α angle
67.76
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8NpGa4
Nd
8.00 · 61.5%
Np
1.00 · 7.7%
Ga
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2012
eV/atom
Formation energy
-0.1696
eV/atom
Corrected total energy
-65.4417
eV
Raw total energy
-65.4417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
18.2645
Total magnetisation
4.4485
μB

Additional Information

Prototype ID

AB4C8_240_spg12

Decomposition

Nd5Ga3 Nd Np

Computed at

2025-06-15 11:53:10

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: agm097745175).

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 agm097745175
data_agm097745175
_cell_length_a     4.97236
_cell_length_b     9.46806
_cell_length_c     8.61873
_cell_angle_alpha  67.76048
_cell_angle_beta   89.99455
_cell_angle_gamma  89.99973
_cell_volume       375.57396
_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 0.19223 0.29161 0.09159 1.00000
  Nd2 Nd 0.19221 0.65912 0.11477 1.00000
  Nd3 Nd 0.19212 0.65339 0.67502 1.00000
  Nd4 Nd 0.19220 0.12023 0.75258 1.00000
  Nd5 Nd 0.69235 0.79092 0.36692 1.00000
  Nd6 Nd 0.69225 0.25747 0.39295 1.00000
  Nd7 Nd 0.69217 0.40245 0.71314 1.00000
  Nd8 Nd 0.69211 0.85179 0.77398 1.00000
  Np1 Np 0.69237 0.07089 0.99914 1.00000
  Ga1 Ga 0.19249 0.94788 0.17865 1.00000
  Ga2 Ga 0.69233 0.51055 0.00861 1.00000
  Ga3 Ga 0.19243 0.44442 0.47033 1.00000
  Ga4 Ga 0.19275 0.99929 0.46231 1.00000
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