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Pr4SbAs2N

Alexandria ALEX

Alex-ID: agm004782045 · Space group: Cmcm (#63)

Basic Information

Formula
Pr4SbAs2N
Alex-ID
agm004782045
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
459.84
ų
Cell a
4.2266
Å
Cell b
7.5972
Å
Cell c
14.9092
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4SbAs2N
Pr
8.00 · 50.0%
Sb
2.00 · 12.5%
As
4.00 · 25.0%
N
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1005
eV/atom
Formation energy
-1.3145
eV/atom
Corrected total energy
-102.0518
eV
Raw total energy
-102.0518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0524
eV
DOS at Fermi level
2.9565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

PrN PrSb PrAs

Computed at

2022-07-18 14:03:33.065163

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: agm004782045).

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 agm004782045
data_agm004782045
_cell_length_a     4.22656
_cell_length_b     7.59725
_cell_length_c     14.90917
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.15066
_cell_volume       459.84328
_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 0.25877 0.51754 0.12727 1.00000
  Pr2 Pr 0.74123 0.48246 0.62727 1.00000
  Pr3 Pr 0.74123 0.48246 0.87273 1.00000
  Pr4 Pr 0.25877 0.51754 0.37273 1.00000
  Pr5 Pr 0.00000 0.00000 0.50000 1.00000
  Pr6 Pr 0.00000 0.00000 0.00000 1.00000
  Pr7 Pr 0.42257 0.84514 0.75000 1.00000
  Pr8 Pr 0.57743 0.15486 0.25000 1.00000
  Sb1 Sb 0.10372 0.20744 0.75000 1.00000
  Sb2 Sb 0.89628 0.79256 0.25000 1.00000
  As1 As 0.36757 0.73513 0.55205 1.00000
  As2 As 0.63243 0.26487 0.05205 1.00000
  As3 As 0.63243 0.26487 0.44795 1.00000
  As4 As 0.36757 0.73513 0.94795 1.00000
  N1 N 0.83626 0.67252 0.75000 1.00000
  N2 N 0.16374 0.32748 0.25000 1.00000
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