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LaNpGa6

Alexandria ALEX

Alex-ID: agm014636586 · Space group: P-6m2 (#187)

Basic Information

Formula
LaNpGa6
Alex-ID
agm014636586
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
164.12
ų
Cell a
6.4101
Å
Cell b
6.4101
Å
Cell c
4.6122
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNpGa6
La
1.00 · 12.5%
Np
1.00 · 12.5%
Ga
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.3738
eV/atom
Corrected total energy
-39.0343
eV
Raw total energy
-39.0343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
13.6432
Total magnetisation
3.9533
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

LaGa3 NpGa3

Computed at

2025-07-01 20:08:05

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: agm014636586).

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 agm014636586
data_agm014636586
_cell_length_a     6.41011
_cell_length_b     6.41011
_cell_length_c     4.61223
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       164.12399
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.33333 0.66667 0.50000 1.00000
  Ga1 Ga 0.51729 0.48271 0.00000 1.00000
  Ga2 Ga 0.96542 0.48271 0.00000 1.00000
  Ga3 Ga 0.51729 0.03458 0.00000 1.00000
  Ga4 Ga 0.81065 0.18935 0.50000 1.00000
  Ga5 Ga 0.37869 0.18935 0.50000 1.00000
  Ga6 Ga 0.81065 0.62131 0.50000 1.00000
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