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Ac5(NdNp)2

Alexandria ALEX

Alex-ID: agm009090878 · Space group: C2/m (#12)

Basic Information

Formula
Ac5(NdNp)2
Alex-ID
agm009090878
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
339.55
ų
Cell a
7.1318
Å
Cell b
5.8870
Å
Cell c
9.1317
Å
α angle
89.80
°
β angle
77.44
°
γ angle
65.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5(NdNp)2
Ac
5.00 · 55.6%
Nd
2.00 · 22.2%
Np
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3343
eV/atom
Formation energy
0.3343
eV/atom
Corrected total energy
-52.9595
eV
Raw total energy
-52.9595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
26.5613
Total magnetisation
8.8333
μB

Additional Information

Prototype ID

A2B2C5_206_spg12

Decomposition

Ac Nd Np

Computed at

2024-05-30 10:04:05.248282

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: agm009090878).

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 agm009090878
data_agm009090878
_cell_length_a     7.13177
_cell_length_b     5.88696
_cell_length_c     9.13171
_cell_angle_alpha  89.80311
_cell_angle_beta   77.43994
_cell_angle_gamma  65.73277
_cell_volume       339.55356
_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 0.54018 0.22860 0.34649 1.00000
  Ac2 Ac 0.45982 0.77140 0.65351 1.00000
  Ac3 Ac 0.96049 0.51685 0.29885 1.00000
  Ac4 Ac 0.03951 0.48315 0.70115 1.00000
  Ac5 Ac 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.57911 0.71042 0.06213 1.00000
  Nd2 Nd 0.42089 0.28958 0.93787 1.00000
  Np1 Np 0.84971 0.07944 0.61219 1.00000
  Np2 Np 0.15029 0.92056 0.38781 1.00000
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