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Pr3AsSN

Alexandria ALEX

Alex-ID: agm005035295 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Pr3AsSN
Alex-ID
agm005035295
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
324.37
ų
Cell a
4.1298
Å
Cell b
8.5051
Å
Cell c
9.3858
Å
α angle
100.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3AsSN
Pr
6.00 · 50.0%
As
2.00 · 16.7%
S
2.00 · 16.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1578
eV/atom
Formation energy
-1.6557
eV/atom
Corrected total energy
-82.0304
eV
Raw total energy
-80.7035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0532
eV
DOS at Fermi level
4.3750
Total magnetisation
0.0043
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

Pr3SN2 Pr3As2S

Computed at

2022-08-08 08:03:27.216970

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: agm005035295).

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 agm005035295
data_agm005035295
_cell_length_a     4.12981
_cell_length_b     8.50509
_cell_length_c     9.38583
_cell_angle_alpha  100.29234
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       324.36714
_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 0.75000 0.90267 0.15424 1.00000
  Pr2 Pr 0.25000 0.09733 0.84576 1.00000
  Pr3 Pr 0.25000 0.82628 0.48848 1.00000
  Pr4 Pr 0.75000 0.17372 0.51152 1.00000
  Pr5 Pr 0.75000 0.40877 0.15890 1.00000
  Pr6 Pr 0.25000 0.59123 0.84110 1.00000
  As1 As 0.25000 0.17351 0.20182 1.00000
  As2 As 0.75000 0.82649 0.79818 1.00000
  S1 S 0.25000 0.65128 0.14895 1.00000
  S2 S 0.75000 0.34872 0.85105 1.00000
  N1 N 0.25000 0.09434 0.60231 1.00000
  N2 N 0.75000 0.90566 0.39769 1.00000
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