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La2Np(GaAu4)3

Alexandria ALEX

Alex-ID: agm004502467 · Space group: R-3m (#166)

Basic Information

Formula
La2Np(GaAu4)3
Alex-ID
agm004502467
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
421.56
ų
Cell a
11.0214
Å
Cell b
11.0214
Å
Cell c
11.0214
Å
α angle
36.38
°
β angle
36.38
°
γ angle
36.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Np(GaAu4)3
La
2.00 · 11.1%
Np
1.00 · 5.6%
Ga
3.00 · 16.7%
Au
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2163
eV/atom
Formation energy
-0.2418
eV/atom
Corrected total energy
-75.5646
eV
Raw total energy
-75.5645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
14.2455
Total magnetisation
3.7898
μB

Additional Information

Prototype ID

AB2C3D12_96_spg166

Decomposition

Np3(GaAu2)2 GaAu2 La14Au51 GaAu

Computed at

2022-06-20 03:50:23.332917

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: agm004502467).

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 agm004502467
data_agm004502467
_cell_length_a     11.02141
_cell_length_b     11.02141
_cell_length_c     11.02141
_cell_angle_alpha  36.38009
_cell_angle_beta   36.38009
_cell_angle_gamma  36.38009
_cell_volume       421.56126
_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 0.63786 0.63786 0.63786 1.00000
  La2 La 0.36214 0.36214 0.36214 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.40791 0.40791 0.81802 1.00000
  Au2 Au 0.86820 0.86820 0.43574 1.00000
  Au3 Au 0.43574 0.86820 0.86820 1.00000
  Au4 Au 0.81802 0.40791 0.40791 1.00000
  Au5 Au 0.86820 0.43574 0.86820 1.00000
  Au6 Au 0.40791 0.81802 0.40791 1.00000
  Au7 Au 0.59209 0.59209 0.18198 1.00000
  Au8 Au 0.13180 0.13180 0.56426 1.00000
  Au9 Au 0.56426 0.13180 0.13180 1.00000
  Au10 Au 0.18198 0.59209 0.59209 1.00000
  Au11 Au 0.13180 0.56426 0.13180 1.00000
  Au12 Au 0.59209 0.18198 0.59209 1.00000
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