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DyTh(PN3)2

Alexandria ALEX

Alex-ID: agm016002452 · Space group: C2/c (#15)

Basic Information

Formula
DyTh(PN3)2
Alex-ID
agm016002452
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
258.47
ų
Cell a
7.0327
Å
Cell b
7.0327
Å
Cell c
5.3456
Å
α angle
81.40
°
β angle
98.60
°
γ angle
90.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTh(PN3)2
Dy
2.00 · 10.0%
Th
2.00 · 10.0%
P
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-1.1593
eV/atom
Corrected total energy
-164.3072
eV
Raw total energy
-164.3072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
6.8560
Total magnetisation
1.8949
μB

Additional Information

Prototype ID

ABC2D6_262_spg15

Decomposition

Th3PN6 ThN3 Dy2ThPN5 P3N5

Computed at

2025-03-12 02:31:58

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: agm016002452).

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 agm016002452
data_agm016002452
_cell_length_a     7.03272
_cell_length_b     7.03272
_cell_length_c     5.34559
_cell_angle_alpha  81.39558
_cell_angle_beta   98.60442
_cell_angle_gamma  90.94488
_cell_volume       258.46565
_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
  Dy1 Dy 0.59455 0.59455 0.25000 1.00000
  Dy2 Dy 0.40545 0.40545 0.75000 1.00000
  Th1 Th 0.17404 0.17404 0.25000 1.00000
  Th2 Th 0.82596 0.82596 0.75000 1.00000
  P1 P 0.87246 0.30128 0.73104 1.00000
  P2 P 0.30128 0.87246 0.76896 1.00000
  P3 P 0.12754 0.69872 0.26896 1.00000
  P4 P 0.69872 0.12754 0.23104 1.00000
  N1 N 0.64869 0.90432 0.32168 1.00000
  N2 N 0.90432 0.64869 0.17832 1.00000
  N3 N 0.35131 0.09568 0.67832 1.00000
  N4 N 0.09568 0.35131 0.82168 1.00000
  N5 N 0.86768 0.17703 0.48177 1.00000
  N6 N 0.17703 0.86768 0.01823 1.00000
  N7 N 0.13232 0.82297 0.51823 1.00000
  N8 N 0.82297 0.13232 0.98177 1.00000
  N9 N 0.51740 0.27088 0.17434 1.00000
  N10 N 0.27088 0.51740 0.32566 1.00000
  N11 N 0.48260 0.72912 0.82566 1.00000
  N12 N 0.72912 0.48260 0.67434 1.00000
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