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Ac2Sm2Np5

Alexandria ALEX

Alex-ID: agm009649258 · Space group: P1 (#1)

Basic Information

Formula
Ac2Sm2Np5
Alex-ID
agm009649258
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
256.74
ų
Cell a
3.5210
Å
Cell b
7.1331
Å
Cell c
11.1249
Å
α angle
75.69
°
β angle
77.29
°
γ angle
73.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Sm2Np5
Ac
2.00 · 22.2%
Sm
2.00 · 22.2%
Np
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2726
eV/atom
Formation energy
0.2726
eV/atom
Corrected total energy
-79.9142
eV
Raw total energy
-79.9142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
21.1066
Total magnetisation
1.9415
μB

Additional Information

Prototype ID

A2B2C5_1529_spg12

Decomposition

Ac Sm Np

Computed at

2024-03-08 08:53:05.331253

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: agm009649258).

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 agm009649258
data_agm009649258
_cell_length_a     3.52102
_cell_length_b     7.13308
_cell_length_c     11.12492
_cell_angle_alpha  75.69481
_cell_angle_beta   77.29167
_cell_angle_gamma  73.96875
_cell_volume       256.73981
_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 0.05204 0.79484 0.72650 1.00000
  Ac2 Ac 0.61010 0.10258 0.41311 1.00000
  Sm1 Sm 0.83295 0.35465 0.64299 1.00000
  Sm2 Sm 0.36520 0.64160 0.36887 1.00000
  Np1 Np 0.58279 0.40027 0.94505 1.00000
  Np2 Np 0.14236 0.42330 0.15023 1.00000
  Np3 Np 0.24597 0.16561 0.91516 1.00000
  Np4 Np 0.74763 0.75321 0.05713 1.00000
  Np5 Np 0.07316 0.96201 0.12031 1.00000
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