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DyTa(PN3)2

Alexandria ALEX

Alex-ID: agm017803617 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
DyTa(PN3)2
Alex-ID
agm017803617
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
225.58
ų
Cell a
6.6479
Å
Cell b
6.6479
Å
Cell c
5.3252
Å
α angle
78.56
°
β angle
101.44
°
γ angle
95.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTa(PN3)2
Dy
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
-1.2192
eV/atom
Corrected total energy
-174.3584
eV
Raw total energy
-174.3583
eV

Electronic Structure

Indirect band gap
2.0941
eV
Direct band gap
2.3232
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_262_spg15

Decomposition

DyN6 Dy(TaN2)2 Dy3PN5 P3N5

Computed at

2024-12-05 12:58:15

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: agm017803617).

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 agm017803617
data_agm017803617
_cell_length_a     6.64791
_cell_length_b     6.64791
_cell_length_c     5.32524
_cell_angle_alpha  78.56022
_cell_angle_beta   101.43978
_cell_angle_gamma  95.94164
_cell_volume       225.58447
_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 0.17635 0.17635 0.75000 1.00000
  Dy2 Dy 0.82365 0.82365 0.25000 1.00000
  Ta1 Ta 0.60886 0.60886 0.75000 1.00000
  Ta2 Ta 0.39114 0.39114 0.25000 1.00000
  P1 P 0.87391 0.30118 0.22986 1.00000
  P2 P 0.30118 0.87391 0.27014 1.00000
  P3 P 0.12609 0.69882 0.77014 1.00000
  P4 P 0.69882 0.12609 0.72986 1.00000
  N1 N 0.61656 0.88870 0.81816 1.00000
  N2 N 0.88870 0.61656 0.68184 1.00000
  N3 N 0.38344 0.11130 0.18184 1.00000
  N4 N 0.11130 0.38344 0.31816 1.00000
  N5 N 0.87135 0.16946 0.99334 1.00000
  N6 N 0.16946 0.87135 0.50666 1.00000
  N7 N 0.12865 0.83054 0.00666 1.00000
  N8 N 0.83054 0.12865 0.49334 1.00000
  N9 N 0.52590 0.29644 0.64154 1.00000
  N10 N 0.29644 0.52590 0.85846 1.00000
  N11 N 0.47410 0.70356 0.35846 1.00000
  N12 N 0.70356 0.47410 0.14154 1.00000
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