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Nd3Dy2PaN6

Alexandria ALEX

Alex-ID: agm040479835 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Dy2PaN6
Alex-ID
agm040479835
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.62
ų
Cell a
6.1462
Å
Cell b
6.1462
Å
Cell c
6.2033
Å
α angle
80.51
°
β angle
99.49
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Dy2PaN6
Nd
3.00 · 25.0%
Dy
2.00 · 16.7%
Pa
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-1.7707
eV/atom
Corrected total energy
-101.9867
eV
Raw total energy
-101.9867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
2.6933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Nd5PaN6 Dy5PaN6

Computed at

2024-12-28 07:15:44

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: agm040479835).

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 agm040479835
data_agm040479835
_cell_length_a     6.14618
_cell_length_b     6.14618
_cell_length_c     6.20326
_cell_angle_alpha  80.51281
_cell_angle_beta   99.48719
_cell_angle_gamma  60.00966
_cell_volume       191.61539
_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
  Nd1 Nd 0.16848 0.16848 0.00000 1.00000
  Nd2 Nd 0.83152 0.83152 0.00000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.33375 0.33375 0.50000 1.00000
  Dy2 Dy 0.66625 0.66625 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  N1 N 0.39506 0.92415 0.72781 1.00000
  N2 N 0.24319 0.75681 0.27241 1.00000
  N3 N 0.60494 0.07585 0.27219 1.00000
  N4 N 0.07585 0.60494 0.72781 1.00000
  N5 N 0.75681 0.24319 0.72759 1.00000
  N6 N 0.92415 0.39506 0.27219 1.00000
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