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LaNd2NpAs4

Alexandria ALEX

Alex-ID: agm004839062 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
LaNd2NpAs4
Alex-ID
agm004839062
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
218.19
ų
Cell a
4.2503
Å
Cell b
7.3781
Å
Cell c
7.3734
Å
α angle
109.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd2NpAs4
La
1.00 · 12.5%
Nd
2.00 · 25.0%
Np
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-1.2985
eV/atom
Corrected total energy
-56.3988
eV
Raw total energy
-56.3988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.0451
Total magnetisation
3.7830
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

La5NdAs6 NdAs NpAs

Computed at

2022-07-13 06:53:28.273646

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: agm004839062).

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 agm004839062
data_agm004839062
_cell_length_a     4.25028
_cell_length_b     7.37807
_cell_length_c     7.37338
_cell_angle_alpha  109.32432
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.19420
_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 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.23964 0.24282 1.00000
  As2 As 0.50000 0.76036 0.75718 1.00000
  As3 As 0.00000 0.24159 0.75268 1.00000
  As4 As 0.00000 0.75841 0.24732 1.00000
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