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PrTh(WN3)2

Alexandria ALEX

Alex-ID: agm017191263 · Space group: C2/c (#15)

Basic Information

Formula
PrTh(WN3)2
Alex-ID
agm017191263
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
329.82
ų
Cell a
7.3920
Å
Cell b
7.3920
Å
Cell c
6.4576
Å
α angle
75.24
°
β angle
104.76
°
γ angle
95.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTh(WN3)2
Pr
2.00 · 10.0%
Th
2.00 · 10.0%
W
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0624
eV/atom
Formation energy
-1.1827
eV/atom
Corrected total energy
-195.3095
eV
Raw total energy
-195.3095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8738
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D6_307_spg15

Decomposition

PrWN3 W2N3 Th3WN6

Computed at

2025-03-12 02:55:09

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: agm017191263).

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 agm017191263
data_agm017191263
_cell_length_a     7.39195
_cell_length_b     7.39195
_cell_length_c     6.45757
_cell_angle_alpha  75.23740
_cell_angle_beta   104.76260
_cell_angle_gamma  95.18304
_cell_volume       329.81519
_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 0.69230 0.69230 0.25000 1.00000
  Pr2 Pr 0.30770 0.30770 0.75000 1.00000
  Th1 Th 0.09669 0.09669 0.25000 1.00000
  Th2 Th 0.90331 0.90331 0.75000 1.00000
  W1 W 0.20755 0.61871 0.25582 1.00000
  W2 W 0.61871 0.20755 0.24418 1.00000
  W3 W 0.79245 0.38129 0.74418 1.00000
  W4 W 0.38129 0.79245 0.75582 1.00000
  N1 N 0.00834 0.78581 0.14913 1.00000
  N2 N 0.78581 0.00834 0.35087 1.00000
  N3 N 0.99166 0.21419 0.85087 1.00000
  N4 N 0.21419 0.99166 0.64913 1.00000
  N5 N 0.12057 0.37803 0.35183 1.00000
  N6 N 0.37803 0.12057 0.14817 1.00000
  N7 N 0.87943 0.62197 0.64817 1.00000
  N8 N 0.62197 0.87943 0.85183 1.00000
  N9 N 0.34026 0.63557 0.02750 1.00000
  N10 N 0.63557 0.34026 0.47250 1.00000
  N11 N 0.65974 0.36443 0.97250 1.00000
  N12 N 0.36443 0.65974 0.52750 1.00000
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