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La2Np(AlH4)3

Alexandria ALEX

Alex-ID: agm006705755 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La2Np(AlH4)3
Alex-ID
agm006705755
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
184.53
ų
Cell a
6.0837
Å
Cell b
6.0837
Å
Cell c
6.0837
Å
α angle
67.45
°
β angle
67.45
°
γ angle
67.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Np(AlH4)3
La
2.00 · 11.1%
Np
1.00 · 5.6%
Al
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3097
eV/atom
Formation energy
-0.1195
eV/atom
Corrected total energy
-75.0593
eV
Raw total energy
-75.0592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4765
Total magnetisation
-2.9281
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

NpAl3 LaH3 LaAlH6 NpH3

Computed at

2024-02-23 06:29:57

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: agm006705755).

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 agm006705755
data_agm006705755
_cell_length_a     6.08372
_cell_length_b     6.08372
_cell_length_c     6.08372
_cell_angle_alpha  67.45025
_cell_angle_beta   67.45025
_cell_angle_gamma  67.45025
_cell_volume       184.52964
_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 0.37710 0.37710 0.37710 1.00000
  La2 La 0.62290 0.62290 0.62290 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  H1 H 0.17182 0.72274 0.72274 1.00000
  H2 H 0.60161 0.13322 0.13322 1.00000
  H3 H 0.13322 0.13322 0.60161 1.00000
  H4 H 0.72274 0.72274 0.17182 1.00000
  H5 H 0.13322 0.60161 0.13322 1.00000
  H6 H 0.72274 0.17182 0.72274 1.00000
  H7 H 0.82818 0.27726 0.27726 1.00000
  H8 H 0.39839 0.86678 0.86678 1.00000
  H9 H 0.86678 0.86678 0.39839 1.00000
  H10 H 0.27726 0.27726 0.82818 1.00000
  H11 H 0.86678 0.39839 0.86678 1.00000
  H12 H 0.27726 0.82818 0.27726 1.00000
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