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PmPa2SnN5

Alexandria ALEX

Alex-ID: agm005155756 · Space group: Cmc2_1 (#36)

Basic Information

Formula
PmPa2SnN5
Alex-ID
agm005155756
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
321.04
ų
Cell a
3.5715
Å
Cell b
7.6665
Å
Cell c
12.0568
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPa2SnN5
Pm
2.00 · 11.1%
Pa
4.00 · 22.2%
Sn
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1684
eV/atom
Formation energy
-1.3591
eV/atom
Corrected total energy
-159.4898
eV
Raw total energy
-159.4898
eV

Electronic Structure

Indirect band gap
1.1197
eV
Direct band gap
1.4578
eV
DOS at Fermi level
-0.0075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_333_spg36

Decomposition

Pa7N12 PmN Sn SnN

Computed at

2023-01-16 23:40:27.544130

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: agm005155756).

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 agm005155756
data_agm005155756
_cell_length_a     3.57147
_cell_length_b     7.66652
_cell_length_c     12.05680
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.46943
_cell_volume       321.04397
_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
  Pm1 Pm 0.76047 0.52094 0.45305 1.00000
  Pm2 Pm 0.23953 0.47906 0.95305 1.00000
  Pa1 Pa 0.85191 0.70382 0.72834 1.00000
  Pa2 Pa 0.14277 0.28553 0.67986 1.00000
  Pa3 Pa 0.14809 0.29618 0.22834 1.00000
  Pa4 Pa 0.85723 0.71447 0.17986 1.00000
  Sn1 Sn 0.50696 0.01392 0.01931 1.00000
  Sn2 Sn 0.49304 0.98608 0.51931 1.00000
  N1 N 0.36656 0.73313 0.07154 1.00000
  N2 N 0.70093 0.40186 0.79465 1.00000
  N3 N 0.36239 0.72477 0.82949 1.00000
  N4 N 0.28629 0.57258 0.60796 1.00000
  N5 N 0.98752 0.97503 0.63977 1.00000
  N6 N 0.63344 0.26687 0.57154 1.00000
  N7 N 0.29907 0.59814 0.29465 1.00000
  N8 N 0.63761 0.27523 0.32949 1.00000
  N9 N 0.71371 0.42742 0.10796 1.00000
  N10 N 0.01248 0.02497 0.13977 1.00000
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