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Sr2Mg2PaN4

Alexandria ALEX

Alex-ID: agm004564641 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Mg2PaN4
Alex-ID
agm004564641
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.98
ų
Cell a
3.6226
Å
Cell b
6.1945
Å
Cell c
6.9554
Å
α angle
105.27
°
β angle
105.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Mg2PaN4
Sr
2.00 · 22.2%
Mg
2.00 · 22.2%
Pa
1.00 · 11.1%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2637
eV/atom
Formation energy
-0.9687
eV/atom
Corrected total energy
-56.5947
eV
Raw total energy
-56.5947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0308
eV
DOS at Fermi level
3.4134
Total magnetisation
0.8984
μB

Additional Information

Prototype ID

AB2C2D4_134_spg12

Decomposition

Mg2PaN3 Mg3N2 Sr2PaN3 Sr6Mg23

Computed at

2022-06-19 18:07:04.071179

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: agm004564641).

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 agm004564641
data_agm004564641
_cell_length_a     3.62257
_cell_length_b     6.19447
_cell_length_c     6.95541
_cell_angle_alpha  105.26973
_cell_angle_beta   105.09461
_cell_angle_gamma  90.00000
_cell_volume       144.97873
_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 0.13324 0.54475 0.26649 1.00000
  Sr2 Sr 0.86676 0.45525 0.73351 1.00000
  Mg1 Mg 0.68053 0.00873 0.36105 1.00000
  Mg2 Mg 0.31947 0.99127 0.63895 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  N1 N 0.20240 0.18232 0.40479 1.00000
  N2 N 0.79760 0.81768 0.59521 1.00000
  N3 N 0.52846 0.78700 0.05691 1.00000
  N4 N 0.47154 0.21300 0.94309 1.00000
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