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Sr2Np5Pd2

Alexandria ALEX

Alex-ID: agm009797244 · Space group: P-1 (#2)

Basic Information

Formula
Sr2Np5Pd2
Alex-ID
agm009797244
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
220.48
ų
Cell a
4.2179
Å
Cell b
4.6629
Å
Cell c
11.5328
Å
α angle
102.04
°
β angle
83.66
°
γ angle
91.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Np5Pd2
Sr
2.00 · 22.2%
Np
5.00 · 55.6%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3571
eV/atom
Formation energy
0.0895
eV/atom
Corrected total energy
-77.6631
eV
Raw total energy
-77.6631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.6227
Total magnetisation
1.1365
μB

Additional Information

Prototype ID

A2B2C5_1437_spg12

Decomposition

Np SrPd

Computed at

2024-04-06 15:02:28

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: agm009797244).

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 agm009797244
data_agm009797244
_cell_length_a     4.21795
_cell_length_b     4.66292
_cell_length_c     11.53277
_cell_angle_alpha  102.04051
_cell_angle_beta   83.65730
_cell_angle_gamma  91.18913
_cell_volume       220.47751
_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
  Sr1 Sr 0.28251 0.69506 0.38974 1.00000
  Sr2 Sr 0.71749 0.30494 0.61026 1.00000
  Np1 Np 0.69055 0.52415 0.07103 1.00000
  Np2 Np 0.30945 0.47585 0.92897 1.00000
  Np3 Np 0.60100 0.89796 0.86077 1.00000
  Np4 Np 0.39900 0.10204 0.13923 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.17057 0.86040 0.69061 1.00000
  Pd2 Pd 0.82943 0.13960 0.30939 1.00000
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