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Pr3SmN3

Alexandria ALEX

Alex-ID: agm005896045 · Space group: C2/m (#12)

Basic Information

Formula
Pr3SmN3
Alex-ID
agm005896045
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.17
ų
Cell a
8.2441
Å
Cell b
6.8068
Å
Cell c
6.8068
Å
α angle
113.14
°
β angle
97.89
°
γ angle
97.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3SmN3
Pr
6.00 · 42.9%
Sm
2.00 · 14.3%
N
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2958
eV/atom
Formation energy
-1.0344
eV/atom
Corrected total energy
-100.3468
eV
Raw total energy
-100.3468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0442
eV
DOS at Fermi level
6.4260
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_839_spg12

Decomposition

Pr6N5 Pr SmN

Computed at

2023-08-06 11:36:54.247507

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: agm005896045).

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 agm005896045
data_agm005896045
_cell_length_a     8.24406
_cell_length_b     6.80678
_cell_length_c     6.80678
_cell_angle_alpha  113.13965
_cell_angle_beta   97.88520
_cell_angle_gamma  97.88519
_cell_volume       340.17246
_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
  Pr1 Pr 0.63966 0.68602 0.68602 1.00000
  Pr2 Pr 0.50000 0.78707 0.21293 1.00000
  Pr3 Pr 0.50000 0.21293 0.78707 1.00000
  Pr4 Pr 1.00000 0.84126 0.15874 1.00000
  Pr5 Pr 0.00000 0.15874 0.84126 1.00000
  Pr6 Pr 0.36034 0.31398 0.31398 1.00000
  Sm1 Sm 0.21180 0.69330 0.69330 1.00000
  Sm2 Sm 0.78820 0.30670 0.30670 1.00000
  N1 N 0.80620 0.99741 0.99741 1.00000
  N2 N 0.41377 0.54064 0.80251 1.00000
  N3 N 0.41377 0.80251 0.54064 1.00000
  N4 N 0.58623 0.45936 0.19749 1.00000
  N5 N 0.58623 0.19749 0.45936 1.00000
  N6 N 0.19380 0.00259 0.00259 1.00000
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