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PrSm2N3

Alexandria ALEX

Alex-ID: agm005659387 · Space group: C2/m (#12)

Basic Information

Formula
PrSm2N3
Alex-ID
agm005659387
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.75
ų
Cell a
6.2751
Å
Cell b
6.2751
Å
Cell c
6.2747
Å
α angle
99.59
°
β angle
99.59
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm2N3
Pr
2.00 · 16.7%
Sm
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-1.5965
eV/atom
Corrected total energy
-95.3345
eV
Raw total energy
-95.3345
eV

Electronic Structure

Indirect band gap
0.1916
eV
Direct band gap
0.4141
eV
DOS at Fermi level
0.2548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

SmN PrN

Computed at

2023-08-23 21:57:09.073483

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: agm005659387).

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 agm005659387
data_agm005659387
_cell_length_a     6.27509
_cell_length_b     6.27509
_cell_length_c     6.27469
_cell_angle_alpha  99.58588
_cell_angle_beta   99.58587
_cell_angle_gamma  120.00285
_cell_volume       201.75165
_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 0.00013 0.99987 0.00000 1.00000
  Pr2 Pr 0.66654 0.33346 1.00000 1.00000
  Sm1 Sm 0.83334 0.16666 0.50000 1.00000
  Sm2 Sm 0.33334 0.66666 1.00000 1.00000
  Sm3 Sm 0.16756 0.83244 0.50000 1.00000
  Sm4 Sm 0.49912 0.50088 0.50000 1.00000
  N1 N 0.57770 0.91104 0.74560 1.00000
  N2 N 0.08896 0.42229 0.25440 1.00000
  N3 N 0.91963 0.58206 0.74604 1.00000
  N4 N 0.24872 0.25297 0.74604 1.00000
  N5 N 0.41794 0.08037 0.25396 1.00000
  N6 N 0.74703 0.75128 0.25396 1.00000
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