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Np6BeGa8

Alexandria ALEX

Alex-ID: agm072845461 · Space group: R-3 (#148)

Basic Information

Formula
Np6BeGa8
Alex-ID
agm072845461
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
292.63
ų
Cell a
7.3347
Å
Cell b
7.3347
Å
Cell c
7.3347
Å
α angle
62.18
°
β angle
62.18
°
γ angle
62.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np6BeGa8
Np
6.00 · 40.0%
Be
1.00 · 6.7%
Ga
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2419
eV/atom
Formation energy
0.0830
eV/atom
Corrected total energy
-104.3608
eV
Raw total energy
-104.3608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.2970
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Np2Ga NpBe13 NpGa3

Computed at

2024-10-05 12:01:13.083863

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: agm072845461).

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 agm072845461
data_agm072845461
_cell_length_a     7.33473
_cell_length_b     7.33473
_cell_length_c     7.33473
_cell_angle_alpha  62.18267
_cell_angle_beta   62.18267
_cell_angle_gamma  62.18267
_cell_volume       292.62557
_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 0.19138 0.72553 0.47467 1.00000
  Np2 Np 0.47467 0.19138 0.72553 1.00000
  Np3 Np 0.72553 0.47467 0.19138 1.00000
  Np4 Np 0.80862 0.27447 0.52533 1.00000
  Np5 Np 0.52533 0.80862 0.27447 1.00000
  Np6 Np 0.27447 0.52533 0.80862 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.33281 0.33281 0.33281 1.00000
  Ga2 Ga 0.66719 0.66719 0.66719 1.00000
  Ga3 Ga 0.77395 0.00402 0.35866 1.00000
  Ga4 Ga 0.35866 0.77395 0.00402 1.00000
  Ga5 Ga 0.00402 0.35866 0.77395 1.00000
  Ga6 Ga 0.22605 0.99598 0.64134 1.00000
  Ga7 Ga 0.64134 0.22605 0.99598 1.00000
  Ga8 Ga 0.99598 0.64134 0.22605 1.00000
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