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Sm2Np3Au2

Alexandria ALEX

Alex-ID: agm011852544 · Space group: Immm (#71)

Basic Information

Formula
Sm2Np3Au2
Alex-ID
agm011852544
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
176.39
ų
Cell a
11.5699
Å
Cell b
11.5699
Å
Cell c
4.7268
Å
α angle
78.24
°
β angle
78.24
°
γ angle
16.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Np3Au2
Sm
2.00 · 28.6%
Np
3.00 · 42.9%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.6512
eV/atom
Formation energy
0.1761
eV/atom
Corrected total energy
-53.5910
eV
Raw total energy
-53.5910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
18.4672
Total magnetisation
12.8478
μB

Additional Information

Prototype ID

A2B2C3_14_spg164

Decomposition

Np SmAu

Computed at

2024-06-01 18:17:52.973114

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: agm011852544).

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 agm011852544
data_agm011852544
_cell_length_a     11.56995
_cell_length_b     11.56995
_cell_length_c     4.72684
_cell_angle_alpha  78.24364
_cell_angle_beta   78.24364
_cell_angle_gamma  16.55115
_cell_volume       176.39112
_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
  Sm1 Sm 0.29184 0.29184 0.20815 1.00000
  Sm2 Sm 0.70816 0.70816 0.79185 1.00000
  Np1 Np 0.12090 0.12090 0.37900 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  Np3 Np 0.87910 0.87910 0.62100 1.00000
  Au1 Au 0.43411 0.43411 0.06597 1.00000
  Au2 Au 0.56589 0.56589 0.93403 1.00000
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