Navigation

HEAS Data Platform · Materials Science Database

La3Np(ZnSi)4

Alexandria ALEX

Alex-ID: agm020755316 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
La3Np(ZnSi)4
Alex-ID
agm020755316
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
262.20
ų
Cell a
7.2927
Å
Cell b
4.1916
Å
Cell c
8.5774
Å
α angle
90.00
°
β angle
90.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Np(ZnSi)4
La
3.00 · 25.0%
Np
1.00 · 8.3%
Zn
4.00 · 33.3%
Si
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0787
eV/atom
Formation energy
-0.4807
eV/atom
Corrected total energy
-60.2961
eV
Raw total energy
-60.2961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
17.8669
Total magnetisation
4.7404
μB

Additional Information

Prototype ID

AB3C4D4_28_spg6

Decomposition

LaZn3Si La3(ZnSi2)2 Np2Si LaZnSi

Computed at

2024-12-12 03:34:32

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: agm020755316).

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 agm020755316
data_agm020755316
_cell_length_a     7.29266
_cell_length_b     4.19163
_cell_length_c     8.57744
_cell_angle_alpha  90.00000
_cell_angle_beta   90.06242
_cell_angle_gamma  90.00000
_cell_volume       262.19589
_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 0.25012 0.50000 0.00003 1.00000
  La2 La 0.75030 0.00000 0.49998 1.00000
  La3 La 0.74982 0.00000 0.99995 1.00000
  Np1 Np 0.24976 0.50000 0.50000 1.00000
  Zn1 Zn 0.58193 0.50000 0.74523 1.00000
  Zn2 Zn 0.91800 0.50000 0.25460 1.00000
  Zn3 Zn 0.41621 0.00000 0.25807 1.00000
  Zn4 Zn 0.08385 0.00000 0.74275 1.00000
  Si1 Si 0.91934 0.50000 0.74657 1.00000
  Si2 Si 0.58069 0.50000 0.25349 1.00000
  Si3 Si 0.08720 0.00000 0.26361 1.00000
  Si4 Si 0.41277 0.00000 0.73572 1.00000
Get direct link