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Ac5(DyNp)2

Alexandria ALEX

Alex-ID: agm009096145 · Space group: P-1 (#2)

Basic Information

Formula
Ac5(DyNp)2
Alex-ID
agm009096145
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
332.64
ų
Cell a
6.6981
Å
Cell b
6.7205
Å
Cell c
7.5351
Å
α angle
90.91
°
β angle
99.05
°
γ angle
96.48
°

Composition

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

Energy & Stability

Energy above hull
0.3535
eV/atom
Formation energy
0.3535
eV/atom
Corrected total energy
-52.4497
eV
Raw total energy
-52.4497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
24.3448
Total magnetisation
8.9646
μB

Additional Information

Prototype ID

A2B2C5_271_spg12

Decomposition

Ac Dy Np

Computed at

2024-06-24 11:28:47.776850

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: agm009096145).

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 agm009096145
data_agm009096145
_cell_length_a     6.69812
_cell_length_b     6.72055
_cell_length_c     7.53515
_cell_angle_alpha  90.91288
_cell_angle_beta   99.04720
_cell_angle_gamma  96.47655
_cell_volume       332.64111
_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 0.52824 0.92543 0.25830 1.00000
  Ac2 Ac 0.47176 0.07457 0.74170 1.00000
  Ac3 Ac 0.75823 0.45878 0.10828 1.00000
  Ac4 Ac 0.24177 0.54122 0.89172 1.00000
  Ac5 Ac 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.05407 0.76012 0.46538 1.00000
  Dy2 Dy 0.94593 0.23988 0.53462 1.00000
  Np1 Np 0.36082 0.42887 0.37272 1.00000
  Np2 Np 0.63918 0.57113 0.62728 1.00000
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