Navigation

HEAS Data Platform · Materials Science Database

La2Np5Sc2

Alexandria ALEX

Alex-ID: agm009609192 · Space group: P-1 (#2)

Basic Information

Formula
La2Np5Sc2
Alex-ID
agm009609192
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
216.51
ų
Cell a
4.8318
Å
Cell b
5.7594
Å
Cell c
8.7949
Å
α angle
93.42
°
β angle
105.02
°
γ angle
111.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Np5Sc2
La
2.00 · 22.2%
Np
5.00 · 55.6%
Sc
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2569
eV/atom
Formation energy
0.2569
eV/atom
Corrected total energy
-84.9096
eV
Raw total energy
-84.9096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
20.3547
Total magnetisation
0.6949
μB

Additional Information

Prototype ID

A2B2C5_733_spg2

Decomposition

La Np Sc

Computed at

2024-03-11 11:54:32.293063

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: agm009609192).

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 agm009609192
data_agm009609192
_cell_length_a     4.83176
_cell_length_b     5.75944
_cell_length_c     8.79488
_cell_angle_alpha  93.42107
_cell_angle_beta   105.02236
_cell_angle_gamma  111.58205
_cell_volume       216.51063
_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 0.87659 0.19562 0.56651 1.00000
  La2 La 0.12341 0.80438 0.43349 1.00000
  Np1 Np 0.61730 0.88956 0.14431 1.00000
  Np2 Np 0.38270 0.11044 0.85569 1.00000
  Np3 Np 0.79845 0.45828 0.06283 1.00000
  Np4 Np 0.20155 0.54172 0.93717 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.34559 0.36648 0.29753 1.00000
  Sc2 Sc 0.65441 0.63352 0.70247 1.00000
Get direct link