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BaNp2(PdS3)2

Alexandria ALEX

Alex-ID: agm004575982 · Space group: P-1 (#2)

Basic Information

Formula
BaNp2(PdS3)2
Alex-ID
agm004575982
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
264.39
ų
Cell a
7.2916
Å
Cell b
6.4300
Å
Cell c
7.9962
Å
α angle
120.78
°
β angle
85.86
°
γ angle
63.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNp2(PdS3)2
Ba
1.00 · 9.1%
Np
2.00 · 18.2%
Pd
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1485
eV/atom
Formation energy
-1.4289
eV/atom
Corrected total energy
-78.6725
eV
Raw total energy
-74.6917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
21.8681
Total magnetisation
4.4832
μB

Additional Information

Prototype ID

AB2C2D6_474_spg2

Decomposition

Np3S5 BaNpS3 NpPd3S4 BaNpPdS3

Computed at

2022-06-25 22:14:21.098021

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: agm004575982).

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 agm004575982
data_agm004575982
_cell_length_a     7.29157
_cell_length_b     6.43000
_cell_length_c     7.99619
_cell_angle_alpha  120.77621
_cell_angle_beta   85.85749
_cell_angle_gamma  63.26723
_cell_volume       264.39274
_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
  Ba1 Ba 0.50000 0.00000 0.50000 1.00000
  Np1 Np 0.82532 0.34698 0.82831 1.00000
  Np2 Np 0.17468 0.65302 0.17169 1.00000
  Pd1 Pd 0.22933 0.84783 0.85989 1.00000
  Pd2 Pd 0.77067 0.15217 0.14011 1.00000
  S1 S 0.41209 0.83757 0.09560 1.00000
  S2 S 0.95084 0.40589 0.14294 1.00000
  S3 S 0.19324 0.79624 0.54638 1.00000
  S4 S 0.04916 0.59411 0.85706 1.00000
  S5 S 0.80676 0.20376 0.45362 1.00000
  S6 S 0.58791 0.16243 0.90440 1.00000
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