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Ac2NpAl9

Alexandria ALEX

Alex-ID: agm003540754 · Space group: R-3m (#166)

Basic Information

Formula
Ac2NpAl9
Alex-ID
agm003540754
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
259.40
ų
Cell a
5.7395
Å
Cell b
5.7395
Å
Cell c
9.6776
Å
α angle
72.75
°
β angle
72.75
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2NpAl9
Ac
2.00 · 16.7%
Np
1.00 · 8.3%
Al
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1264
eV/atom
Formation energy
-0.1683
eV/atom
Corrected total energy
-56.8868
eV
Raw total energy
-56.8867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3140
Total magnetisation
4.4168
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

AcAl4 NpAl3 Ac3Al8

Computed at

2022-03-18 18:22:14.909387

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: agm003540754).

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 agm003540754
data_agm003540754
_cell_length_a     5.73952
_cell_length_b     5.73952
_cell_length_c     9.67763
_cell_angle_alpha  72.75036
_cell_angle_beta   72.75036
_cell_angle_gamma  60.00000
_cell_volume       259.40080
_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 0.86050 0.86050 0.41851 1.00000
  Ac2 Ac 0.13950 0.13950 0.58149 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.66563 0.66563 0.00310 1.00000
  Al2 Al 0.33437 0.33437 0.99690 1.00000
  Al3 Al 0.50000 0.50000 0.50000 1.00000
  Al4 Al 0.41948 0.41948 0.23495 1.00000
  Al5 Al 0.92609 0.41948 0.23495 1.00000
  Al6 Al 0.41948 0.92609 0.23495 1.00000
  Al7 Al 0.58052 0.58052 0.76505 1.00000
  Al8 Al 0.58052 0.07391 0.76505 1.00000
  Al9 Al 0.07391 0.58052 0.76505 1.00000
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