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AcNd3(PaN3)4

Alexandria ALEX

Alex-ID: agm004710554 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
AcNd3(PaN3)4
Alex-ID
agm004710554
Elements
4
Sites
20
Space group
Im-3 (#204)
Crystal system
cubic
Volume
321.73
ų
Cell a
7.4766
Å
Cell b
7.4766
Å
Cell c
7.4766
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNd3(PaN3)4
Ac
1.00 · 5.0%
Nd
3.00 · 15.0%
Pa
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2322
eV/atom
Formation energy
-1.4274
eV/atom
Corrected total energy
-180.3989
eV
Raw total energy
-180.3989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7267
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C4D12_4_spg204

Decomposition

AcN4 AcN2 Pa7N12 NdN

Computed at

2022-07-03 13:29:11.016984

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: agm004710554).

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 agm004710554
data_agm004710554
_cell_length_a     7.47663
_cell_length_b     7.47663
_cell_length_c     7.47663
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       321.73257
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Nd3 Nd 0.50000 0.00000 0.50000 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.00000 1.00000
  Pa4 Pa 0.00000 0.00000 0.50000 1.00000
  N1 N 0.29167 0.80089 0.09256 1.00000
  N2 N 0.70833 0.19911 0.90744 1.00000
  N3 N 0.70833 0.80089 0.50922 1.00000
  N4 N 0.90744 0.70833 0.19911 1.00000
  N5 N 0.80089 0.09256 0.29167 1.00000
  N6 N 0.19911 0.49078 0.29167 1.00000
  N7 N 0.49078 0.29167 0.19911 1.00000
  N8 N 0.19911 0.90744 0.70833 1.00000
  N9 N 0.29167 0.19911 0.49078 1.00000
  N10 N 0.09256 0.29167 0.80089 1.00000
  N11 N 0.80089 0.50922 0.70833 1.00000
  N12 N 0.50922 0.70833 0.80089 1.00000
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