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Dy2Ho3PaN6

Alexandria ALEX

Alex-ID: agm048969831 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Ho3PaN6
Alex-ID
agm048969831
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.25
ų
Cell a
6.0007
Å
Cell b
6.0007
Å
Cell c
5.9949
Å
α angle
80.41
°
β angle
99.59
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Ho3PaN6
Dy
2.00 · 16.7%
Ho
3.00 · 25.0%
Pa
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-1.9368
eV/atom
Corrected total energy
-103.3986
eV
Raw total energy
-103.3986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
2.7386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Dy3Ho2PaN6 Ho5PaN6

Computed at

2025-02-07 11:45:48

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: agm048969831).

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 agm048969831
data_agm048969831
_cell_length_a     6.00070
_cell_length_b     6.00070
_cell_length_c     5.99490
_cell_angle_alpha  80.41460
_cell_angle_beta   99.58540
_cell_angle_gamma  59.99047
_cell_volume       176.25422
_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 0.33378 0.33378 0.00000 1.00000
  Dy2 Dy 0.66622 0.66622 0.00000 1.00000
  Ho1 Ho 0.16830 0.16830 0.50000 1.00000
  Ho2 Ho 0.83170 0.83170 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  N1 N 0.40351 0.91780 0.24634 1.00000
  N2 N 0.23963 0.76037 0.75660 1.00000
  N3 N 0.59649 0.08220 0.75366 1.00000
  N4 N 0.08220 0.59649 0.24634 1.00000
  N5 N 0.76037 0.23963 0.24340 1.00000
  N6 N 0.91780 0.40351 0.75366 1.00000
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