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Sr8PdN6

Alexandria ALEX

Alex-ID: agm072140261 · Space group: P-1 (#2)

Basic Information

Formula
Sr8PdN6
Alex-ID
agm072140261
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
361.56
ų
Cell a
7.6510
Å
Cell b
7.6574
Å
Cell c
7.7231
Å
α angle
65.17
°
β angle
80.62
°
γ angle
61.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8PdN6
Sr
8.00 · 53.3%
Pd
1.00 · 6.7%
N
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
-0.6530
eV/atom
Corrected total energy
-76.2194
eV
Raw total energy
-76.2194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0870
eV
DOS at Fermi level
2.9242
Total magnetisation
2.0174
μB

Additional Information

Prototype ID

AB6C8_346_spg12

Decomposition

SrPd2 Sr2N SrN

Computed at

2024-10-06 23:35:03.921656

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: agm072140261).

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 agm072140261
data_agm072140261
_cell_length_a     7.65099
_cell_length_b     7.65742
_cell_length_c     7.72309
_cell_angle_alpha  65.17028
_cell_angle_beta   80.61813
_cell_angle_gamma  61.80373
_cell_volume       361.56037
_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 0.32809 0.17637 0.29605 1.00000
  Sr2 Sr 0.67191 0.82363 0.70395 1.00000
  Sr3 Sr 0.16888 0.32023 0.69581 1.00000
  Sr4 Sr 0.81496 0.17375 0.30860 1.00000
  Sr5 Sr 0.32815 0.65983 0.30493 1.00000
  Sr6 Sr 0.83112 0.67977 0.30419 1.00000
  Sr7 Sr 0.18504 0.82625 0.69140 1.00000
  Sr8 Sr 0.67185 0.34017 0.69507 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  N1 N 0.45908 0.44102 0.03535 1.00000
  N2 N 0.99948 0.73276 0.52910 1.00000
  N3 N 0.49768 0.23827 0.52361 1.00000
  N4 N 0.54092 0.55898 0.96465 1.00000
  N5 N 0.00052 0.26724 0.47090 1.00000
  N6 N 0.50232 0.76173 0.47639 1.00000
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