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Pr2Sm3N4

Alexandria ALEX

Alex-ID: agm005690510 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Sm3N4
Alex-ID
agm005690510
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.04
ų
Cell a
3.6146
Å
Cell b
6.2999
Å
Cell c
8.2077
Å
α angle
75.39
°
β angle
77.28
°
γ angle
73.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm3N4
Pr
2.00 · 22.2%
Sm
3.00 · 33.3%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-1.4199
eV/atom
Corrected total energy
-68.3277
eV
Raw total energy
-68.3277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
3.5155
Total magnetisation
0.5612
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Pr6N5 Pr SmN

Computed at

2023-06-27 19:15:46.235068

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: agm005690510).

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 agm005690510
data_agm005690510
_cell_length_a     3.61459
_cell_length_b     6.29993
_cell_length_c     8.20775
_cell_angle_alpha  75.38889
_cell_angle_beta   77.27958
_cell_angle_gamma  73.32903
_cell_volume       171.04066
_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 0.60522 0.17439 0.61516 1.00000
  Pr2 Pr 0.39478 0.82561 0.38484 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.20784 0.40034 0.18397 1.00000
  Sm3 Sm 0.79216 0.59966 0.81603 1.00000
  N1 N 0.80261 0.09686 0.29793 1.00000
  N2 N 0.19739 0.90314 0.70207 1.00000
  N3 N 0.39398 0.30451 0.90753 1.00000
  N4 N 0.60602 0.69549 0.09247 1.00000
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