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Pr4ErPa3N8

Alexandria ALEX

Alex-ID: agm045876006 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pr4ErPa3N8
Alex-ID
agm045876006
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
259.78
ų
Cell a
7.2044
Å
Cell b
7.2044
Å
Cell c
7.2044
Å
α angle
59.23
°
β angle
59.23
°
γ angle
59.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4ErPa3N8
Pr
4.00 · 25.0%
Er
1.00 · 6.3%
Pa
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-1.7533
eV/atom
Corrected total energy
-143.8672
eV
Raw total energy
-143.8672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0494
eV
DOS at Fermi level
8.2057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Pr2PaN3 PrPaN2 Er5PaN6

Computed at

2024-12-19 11:01:40

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: agm045876006).

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 agm045876006
data_agm045876006
_cell_length_a     7.20437
_cell_length_b     7.20437
_cell_length_c     7.20437
_cell_angle_alpha  59.23146
_cell_angle_beta   59.23146
_cell_angle_gamma  59.23146
_cell_volume       259.77765
_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 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Pr4 Pr 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Pa2 Pa 0.00000 0.50000 0.00000 1.00000
  Pa3 Pa 0.50000 0.00000 0.00000 1.00000
  N1 N 0.74109 0.22698 0.74109 1.00000
  N2 N 0.74109 0.74109 0.22698 1.00000
  N3 N 0.76425 0.76425 0.76425 1.00000
  N4 N 0.22698 0.74109 0.74109 1.00000
  N5 N 0.77302 0.25891 0.25891 1.00000
  N6 N 0.23575 0.23575 0.23575 1.00000
  N7 N 0.25891 0.25891 0.77302 1.00000
  N8 N 0.25891 0.77302 0.25891 1.00000
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