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PrTa(PN3)2

Alexandria ALEX

Alex-ID: agm017809265 · Space group: C2/c (#15)

Basic Information

Formula
PrTa(PN3)2
Alex-ID
agm017809265
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
235.11
ų
Cell a
6.7266
Å
Cell b
6.7266
Å
Cell c
5.3980
Å
α angle
79.04
°
β angle
100.96
°
γ angle
94.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTa(PN3)2
Pr
2.00 · 10.0%
Ta
2.00 · 10.0%
P
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1669
eV/atom
Corrected total energy
-173.6713
eV
Raw total energy
-173.6713
eV

Electronic Structure

Indirect band gap
2.0567
eV
Direct band gap
2.2338
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_307_spg15

Decomposition

PrP4N7 Pr2PN4 Ta3N5 P3N5

Computed at

2024-12-03 12:55:34

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: agm017809265).

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 agm017809265
data_agm017809265
_cell_length_a     6.72661
_cell_length_b     6.72661
_cell_length_c     5.39804
_cell_angle_alpha  79.03511
_cell_angle_beta   100.96489
_cell_angle_gamma  94.88522
_cell_volume       235.10577
_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 0.17785 0.17785 0.25000 1.00000
  Pr2 Pr 0.82215 0.82215 0.75000 1.00000
  Ta1 Ta 0.60950 0.60950 0.25000 1.00000
  Ta2 Ta 0.39050 0.39050 0.75000 1.00000
  P1 P 0.86924 0.30233 0.71878 1.00000
  P2 P 0.30233 0.86924 0.78122 1.00000
  P3 P 0.13076 0.69767 0.28122 1.00000
  P4 P 0.69767 0.13076 0.21878 1.00000
  N1 N 0.61560 0.89531 0.29407 1.00000
  N2 N 0.89531 0.61560 0.20593 1.00000
  N3 N 0.38440 0.10469 0.70593 1.00000
  N4 N 0.10469 0.38440 0.79407 1.00000
  N5 N 0.86174 0.16947 0.48477 1.00000
  N6 N 0.16947 0.86174 0.01523 1.00000
  N7 N 0.13826 0.83053 0.51523 1.00000
  N8 N 0.83053 0.13826 0.98477 1.00000
  N9 N 0.53240 0.30665 0.13475 1.00000
  N10 N 0.30665 0.53240 0.36525 1.00000
  N11 N 0.46760 0.69335 0.86525 1.00000
  N12 N 0.69335 0.46760 0.63475 1.00000
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