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La2NpPdS5

Alexandria ALEX

Alex-ID: agm005159459 · Space group: Cmc2_1 (#36)

Basic Information

Formula
La2NpPdS5
Alex-ID
agm005159459
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
402.47
ų
Cell a
3.9818
Å
Cell b
8.4953
Å
Cell c
12.2388
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2NpPdS5
La
4.00 · 22.2%
Np
2.00 · 11.1%
Pd
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
-1.9881
eV/atom
Corrected total energy
-133.0374
eV
Raw total energy
-126.4028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
18.0075
Total magnetisation
6.2138
μB

Additional Information

Prototype ID

ABC2D5_248_spg36

Decomposition

NpPd10 La2NpS5 LaPd3S4 La2S3

Computed at

2023-01-19 13:52:58.871433

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: agm005159459).

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 agm005159459
data_agm005159459
_cell_length_a     3.98183
_cell_length_b     8.49531
_cell_length_c     12.23884
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.55360
_cell_volume       402.47284
_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 0.88979 0.77958 0.84894 1.00000
  La2 La 0.11865 0.23731 0.69727 1.00000
  La3 La 0.11021 0.22042 0.34894 1.00000
  La4 La 0.88135 0.76269 0.19727 1.00000
  Np1 Np 0.81950 0.63901 0.52489 1.00000
  Np2 Np 0.18050 0.36099 0.02489 1.00000
  Pd1 Pd 0.55367 0.10734 0.91984 1.00000
  Pd2 Pd 0.44633 0.89266 0.41984 1.00000
  S1 S 0.34477 0.68953 0.02162 1.00000
  S2 S 0.69702 0.39404 0.86846 1.00000
  S3 S 0.49475 0.98950 0.74216 1.00000
  S4 S 0.30307 0.60615 0.67928 1.00000
  S5 S 0.98082 0.96163 0.52152 1.00000
  S6 S 0.65523 0.31047 0.52162 1.00000
  S7 S 0.30298 0.60596 0.36846 1.00000
  S8 S 0.50525 0.01050 0.24216 1.00000
  S9 S 0.69693 0.39385 0.17928 1.00000
  S10 S 0.01918 0.03837 0.02152 1.00000
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