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La2Nd2Np2In

Alexandria ALEX

Alex-ID: agm012301022 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
La2Nd2Np2In
Alex-ID
agm012301022
Elements
4
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
207.31
ų
Cell a
3.5523
Å
Cell b
7.1476
Å
Cell c
8.4656
Å
α angle
79.27
°
β angle
88.23
°
γ angle
79.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd2Np2In
La
2.00 · 28.6%
Nd
2.00 · 28.6%
Np
2.00 · 28.6%
In
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2459
eV/atom
Formation energy
0.0820
eV/atom
Corrected total energy
-47.4771
eV
Raw total energy
-47.4771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8231
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_69_spg12

Decomposition

LaNd5In2 La3In Np Nd

Computed at

2024-07-10 07:43:00.171279

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: agm012301022).

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 agm012301022
data_agm012301022
_cell_length_a     3.55235
_cell_length_b     7.14759
_cell_length_c     8.46562
_cell_angle_alpha  79.26583
_cell_angle_beta   88.22733
_cell_angle_gamma  79.00885
_cell_volume       207.31052
_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 0.60472 0.16927 0.84795 1.00000
  La2 La 0.39528 0.83073 0.15205 1.00000
  Nd1 Nd 0.02805 0.67722 0.79211 1.00000
  Nd2 Nd 0.97195 0.32278 0.20789 1.00000
  Np1 Np 0.79128 0.89896 0.47303 1.00000
  Np2 Np 0.20872 0.10104 0.52697 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
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