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Pr3SbSN

Alexandria ALEX

Alex-ID: agm005035451 · Space group: P2_1/m (#11)

Basic Information

Formula
Pr3SbSN
Alex-ID
agm005035451
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
344.73
ų
Cell a
4.2456
Å
Cell b
8.7475
Å
Cell c
9.4892
Å
α angle
101.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3SbSN
Pr
6.00 · 50.0%
Sb
2.00 · 16.7%
S
2.00 · 16.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1202
eV/atom
Formation energy
-1.5722
eV/atom
Corrected total energy
-79.9745
eV
Raw total energy
-78.6476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0302
eV
DOS at Fermi level
5.0547
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

Pr2SN PrSb

Computed at

2022-08-08 05:38:28.795034

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: agm005035451).

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 agm005035451
data_agm005035451
_cell_length_a     4.24557
_cell_length_b     8.74751
_cell_length_c     9.48915
_cell_angle_alpha  101.98457
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       344.72798
_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 0.25000 0.83327 0.48329 1.00000
  Pr2 Pr 0.75000 0.89462 0.15513 1.00000
  Pr3 Pr 0.75000 0.42475 0.15380 1.00000
  Pr4 Pr 0.75000 0.16673 0.51671 1.00000
  Pr5 Pr 0.25000 0.57525 0.84620 1.00000
  Pr6 Pr 0.25000 0.10538 0.84487 1.00000
  Sb1 Sb 0.75000 0.81658 0.78231 1.00000
  Sb2 Sb 0.25000 0.18342 0.21769 1.00000
  S1 S 0.25000 0.65573 0.15081 1.00000
  S2 S 0.75000 0.34427 0.84919 1.00000
  N1 N 0.25000 0.09407 0.60244 1.00000
  N2 N 0.75000 0.90593 0.39756 1.00000
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